6-methyl-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride

• ChemBase ID: 296092
• Molecular Formular: C9H9ClN2O2
• Molecular Mass: 212.63296
• Monoisotopic Mass: 212.03525522
• SMILES: Cc1cc2c(cc1C(=O)O)nc[nH]2.Cl
• Canonical SMILES: OC(=O)c1cc2nc[nH]c2cc1C.Cl
• InChI: InChI=1S/C9H8N2O2.ClH/c1-5-2-7-8(11-4-10-7)3-6(5)9(12)13;/h2-4H,1H3,(H,10,11)(H,12,13);1H
• InChIKey: QCJPDBNTTAJIRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride
• IUPAC Traditional name: 6-methyl-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride
• Synonyms: 6-Methylbenzimidazole-5-carboxylic acid hydrochloride; 6-甲基苯并咪唑-5-甲酸盐酸盐

Database IDs

• CAS Number: 10351-76-5
• MDL Number: MFCD09909565
• PubChem SID: 180681623
• PubChem CID: 45925698

CALCULATED PROPERTIES

• Acid pKa: 1.9838092
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.19604121
• LogD (pH = 7.4): -0.8668354
• Log P: 0.2631044
• Molar Refractivity: 47.2659 cm^3
• Polarizability: 18.73306 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 315°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%