2-(3-hydroxybutyl)-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride

• ChemBase ID: 11695
• Molecular Formular: C12H15ClN2O3
• Molecular Mass: 270.7121
• Monoisotopic Mass: 270.07712003
• SMILES: n1c([nH]c2c1cc(C(=O)O)cc2)CCC(O)C.Cl
• Canonical SMILES: CC(CCc1nc2c([nH]1)ccc(c2)C(=O)O)O.Cl
• InChI: InChI=1S/C12H14N2O3.ClH/c1-7(15)2-5-11-13-9-4-3-8(12(16)17)6-10(9)14-11;/h3-4,6-7,15H,2,5H2,1H3,(H,13,14)(H,16,17);1H
• InChIKey: WSANFRRODFJALD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxybutyl)-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-(3-hydroxybutyl)-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride
• Synonyms: 2-(3-Hydroxy-butyl)-1H-benzoimidazole-5-carboxylic acid hydrochloride

Database IDs

• CAS Number: 436099-55-7
• MDL Number: MFCD03170140
• PubChem SID: 160975002
• PubChem CID: 6603131

CALCULATED PROPERTIES

• Acid pKa: 2.3321297
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.49947736
• LogD (pH = 7.4): -1.4173661
• Log P: -0.44899073
• Molar Refractivity: 62.2408 cm^3
• Polarizability: 24.88056 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false