1,3-benzodiazole-2-carboxylic acid

• ChemBase ID: 2733
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: OC(=O)c1[nH]c2ccccc2n1
• Canonical SMILES: OC(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12)
• InChIKey: RHXSYTACTOMVLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzodiazole-2-carboxylic acid; 1H-1,3-benzodiazole-2-carboxylic acid
• IUPAC Traditional name: 1,3-benzodiazole-2-carboxylic acid; 1H-1,3-benzodiazole-2-carboxylic acid
• Synonyms: 2-Carboxy-1H-benzimidazole; 1H-benzimidazole-2-carboxylic acid hydrate; 1H-Benzimidazole-2-carboxylic acid; 1h-Benoximidazole-2-Carboxylic Acid; 1H-Benzimidazole-2-carboxylic acid; 2-benzimidazolecarboxylic acid; 1H-苯并咪唑-2-羧酸

Database IDs

• CAS Number: 2849-93-6; 849776-47-2
• MDL Number: MFCD07368500; MFCD00721565
• PubChem SID: 46508154; 160966182
• PubChem CID: 233240

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8267356
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9660924
• LogD (pH = 7.4): -2.1426396
• Log P: 0.76691747
• Molar Refractivity: 41.7019 cm^3
• Polarizability: 16.984896 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.3
• LOG S: -1.72
• Solubility (Water): 3.12e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 165-166°C; 176-180 °C; 176-180°C

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%; 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H6N2O2

DETAILS

DrugBank - DB03028

Drug information: experimental

Sigma Aldrich - 734985

Packaging
1 g in glass bottle