ContaminantDB: 3-hydroxy-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)naphthalene-2-carboxamide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 13:33:18 UTC

Update Date

2016-11-09 01:23:23 UTC

Accession Number

CHEM045650

Identification

Common Name

3-hydroxy-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)naphthalene-2-carboxamide

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
3-Hydroxy-N-(2-hydroxy-1H-1,3-benzodiazol-6-yl)naphthalene-2-carboximidate	Generator

Chemical Formula

C₁₈H₁₃N₃O₃

Average Molecular Mass

319.320 g/mol

Monoisotopic Mass

319.096 g/mol

CAS Registry Number

26848-40-8

IUPAC Name

3-hydroxy-N-(2-hydroxy-1H-1,3-benzodiazol-6-yl)naphthalene-2-carboximidic acid

Traditional Name

3-hydroxy-N-(2-hydroxy-3H-1,3-benzodiazol-5-yl)naphthalene-2-carboximidic acid

SMILES

OC(=NC1=CC2=C(C=C1)N=C(O)N2)C1=CC2=CC=CC=C2C=C1O

InChI Identifier

InChI=1S/C18H13N3O3/c22-16-8-11-4-2-1-3-10(11)7-13(16)17(23)19-12-5-6-14-15(9-12)21-18(24)20-14/h1-9,22H,(H,19,23)(H2,20,21,24)

InChI Key

QSDHDEWDUFYUCO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as naphthalenecarboxamides. Naphthalenecarboxamides are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalenecarboxylic acids and derivatives

Direct Parent

Naphthalenecarboxamides

Alternative Parents

Substituents

2-naphthalenecarboxamide
2-naphthol
Salicylic acid or derivatives
Benzimidazole
1-hydroxy-2-unsubstituted benzenoid
Azole
Imidazole
Vinylogous acid
Heteroaromatic compound
Urea
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.042 g/L	ALOGPS
logP	3.11	ALOGPS
logP	4.66	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.76	ChemAxon
pKa (Strongest Basic)	3.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	101.73 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	91.14 m³·mol⁻¹	ChemAxon
Polarizability	33.56 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0109000000-7e439f582fd05360df2a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014l-0819000000-b7b1717d5669262e9f3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-2900000000-80e238f8534eea949bf1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0309000000-5c1e31c5e2971cf2851f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0902000000-4efba96f4d14633eda00	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001j-0900000000-b5a7e9457ee3c601d498	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

117877

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

3-hydroxy-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)naphthalene-2-carboxamide (CHEM045650)

Structure for CHEM045650: 3-hydroxy-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)naphthalene-2-carboxamide