Bovine Metabolome Database: Showing metabocard for 2-naphthol (BMDB0012322)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:36:11 UTC

Update Date

2020-04-22 15:49:40 UTC

BMDB ID

BMDB0012322

Secondary Accession Numbers

BMDB12322

Metabolite Identification

Common Name

2-naphthol

Description

2-Naphthol, also known as beta-naphthol or 2-naftol, belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. Based on a literature review a significant number of articles have been published on 2-Naphthol.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxynaphthalene	ChEBI
2-Naftol	ChEBI
2-Naftolo	ChEBI
2-Naphthalenol	ChEBI
2-Naphtol	ChEBI
Antioxygene BN	ChEBI
Azogen developer a	ChEBI
beta-Hydroxynaphthalene	ChEBI
beta-Naftol	ChEBI
beta-Naftolo	ChEBI
beta-Naphthol	ChEBI
beta-Naphthyl alcohol	ChEBI
beta-Naphthyl hydroxide	ChEBI
beta-Naphtol	ChEBI
C.I. azoic coupling component 1	ChEBI
C.I. developer 5	ChEBI
Developer a	ChEBI
Developer ams	ChEBI
Developer BN	ChEBI
Isonaphthol	ChEBI
b-Hydroxynaphthalene	Generator
Β-hydroxynaphthalene	Generator
b-Naftol	Generator
Β-naftol	Generator
b-Naftolo	Generator
Β-naftolo	Generator
b-Naphthol	Generator
Β-naphthol	Generator
b-Naphthyl alcohol	Generator
Β-naphthyl alcohol	Generator
b-Naphthyl hydroxide	Generator
Β-naphthyl hydroxide	Generator
b-Naphtol	Generator
Β-naphtol	Generator
beta-Monoxynaphthalene	HMDB
beta-Napthol	HMDB
Beta.-hydroxynaphthalene	HMDB
Betanaphthol	HMDB
Hydronaphthol	HMDB
Naphthol b	HMDB
Trimetin	HMDB
2-Naphthol, 8-(14)C-labeled	MeSH, HMDB
2-Naphthol, magnesium salt	MeSH, HMDB
2-Naphthol, potassium salt	MeSH, HMDB
2-Naphthol, titanium(4+) salt	MeSH, HMDB
2-Naphthol, 7-(14)C-labeled	MeSH, HMDB
2-Naphthol, (1+)	MeSH, HMDB
2-Naphthol, 1,4,5,8-(14)C4-labeled	MeSH, HMDB
2-Naphthol, sodium salt	MeSH, HMDB
2-Naphthol, bismuth salt	MeSH, HMDB

Chemical Formula

C₁₀H₈O

Average Molecular Weight

144.1699

Monoisotopic Molecular Weight

144.057514878

IUPAC Name

naphthalen-2-ol

Traditional Name

β naphthol

CAS Registry Number

135-19-3

SMILES

OC1=CC2=CC=CC=C2C=C1

InChI Identifier

InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H

InChI Key

JWAZRIHNYRIHIV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthols and derivatives

Direct Parent

Naphthols and derivatives

Alternative Parents

Substituents

2-naphthol
1-hydroxy-2-unsubstituted benzenoid
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

naphthol (CHEBI:10432 )
a small molecule (CPD-8131 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Membrane

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	123 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	2.7	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
logP	2.93	ALOGPS
logP	2.66	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.78	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	44.49 m³·mol⁻¹	ChemAxon
Polarizability	15.56 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-2900000000-59876f73d937e3fff0c1	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-2900000000-59876f73d937e3fff0c1	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0900000000-2b4afdf032e4268cf0db	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0fk9-8950000000-be69afc3a0e419124c04	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-0002-0900000000-150b753c58953122f7a0	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-0002-0900000000-3ed11eab13f522e296d0	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-0002-0900000000-76ad2ee08369a5c72727	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-014j-0900000000-668149fa5169e936b8cc	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, positive	splash10-014i-0900000000-818a664d833b009956ca	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 7V, positive	splash10-014i-1900000000-cfdbc5ded35ac6d127e8	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 8V, positive	splash10-016u-3900000000-7581b81c891ce2121e30	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 10V, positive	splash10-016u-6900000000-ecc855690e59bfdd5598	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 12V, positive	splash10-016u-9800000000-68d9b962e8fe93336126	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 14V, positive	splash10-016r-9400000000-9eeb688197da71b8a3bc	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, positive	splash10-014i-0900000000-820d3a81dfc9463584eb	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, positive	splash10-000i-9000000000-41143d019e9e3192e3a9	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-014i-0900000000-8a33e2a4035f1d5db4c6	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-00kf-0900000000-b57369b32440fe60da1d	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-0006-0900000000-95369892ad06085feeaa	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0006-0900000000-4359d09beb852a6b4d8d	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-014j-1900000000-3f45d855eafad75b3a67	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-014j-2900000000-949ec470c0e3ac2ca5b2	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0006-0900000000-ec57dc12ddf60a2741f0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-7b3aeb4e0f86148dab68	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-a5c6a08b3ea484ba1d0d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014j-2900000000-ecd1849d7a9f7a9bcac8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-e1a1f37ba96a4bf71d70	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-e1a1f37ba96a4bf71d70	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0900000000-019880a3b2ccbcc83a87	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-00kf-3900000000-9ba2c98085c1cfb979ae	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer