1,2-dimethyl-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride

• ChemBase ID: 265745
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: n1c(n(c2c1cc(C(=O)O)cc2)C)C.Cl
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc(n2C)C.Cl
• InChI: InChI=1S/C10H10N2O2.ClH/c1-6-11-8-5-7(10(13)14)3-4-9(8)12(6)2;/h3-5H,1-2H3,(H,13,14);1H
• InChIKey: LFGSEGRPUIJPJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride
• IUPAC Traditional name: 1,2-dimethyl-1,3-benzodiazole-5-carboxylic acid hydrochloride
• Synonyms: 1,2-dimethyl-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD15209554
• PubChem SID: 164321655
• PubChem CID: 47002502

CALCULATED PROPERTIES

• Acid pKa: 2.330111
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4004827
• LogD (pH = 7.4): -1.2919085
• Log P: -0.35348782
• Molar Refractivity: 51.5621 cm^3
• Polarizability: 20.492016 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 304 - 306°C
• Hydrophobicity(logP): 1.868

Product Information

• Purity: 95%