4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride

• ChemBase ID: 68134
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: c1nc2c([nH]1)CCC(C2)C(=O)O.Cl
• Canonical SMILES: OC(=O)C1CCc2c(C1)nc[nH]2.Cl
• InChI: InChI=1S/C8H10N2O2.ClH/c11-8(12)5-1-2-6-7(3-5)10-4-9-6;/h4-5H,1-3H2,(H,9,10)(H,11,12);1H
• InChIKey: HCLOFQMHYZETCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride
• Synonyms: 4,5,6,7-Tetrahydro-1H-benzoimidazole-5-carboxylic acid hydrochloride

Database IDs

• CAS Number: 131020-57-0
• MDL Number: MFCD18157694
• PubChem SID: 162033866
• PubChem CID: 53231038

CALCULATED PROPERTIES

• Acid pKa: 4.0117464
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.127989
• LogD (pH = 7.4): -2.1237416
• Log P: -1.0770651
• Molar Refractivity: 42.3426 cm^3
• Polarizability: 16.18426 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%