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

• ChemBase ID: 11487
• Molecular Formular: C10H11ClN2O3
• Molecular Mass: 242.65894
• Monoisotopic Mass: 242.0458199
• SMILES: n1c([nH]c2c1cc(C(=O)O)cc2)C(O)C.Cl
• Canonical SMILES: CC(c1[nH]c2c(n1)cc(cc2)C(=O)O)O.Cl
• InChI: InChI=1S/C10H10N2O3.ClH/c1-5(13)9-11-7-3-2-6(10(14)15)4-8(7)12-9;/h2-5,13H,1H3,(H,11,12)(H,14,15);1H
• InChIKey: OLBXAPDIABHBSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02856480
• PubChem SID: 160974794
• PubChem CID: 16187056

CALCULATED PROPERTIES

• Acid pKa: 3.2022884
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.91417444
• LogD (pH = 7.4): -2.4683373
• Log P: 0.20054384
• Molar Refractivity: 52.8615 cm^3
• Polarizability: 21.281094 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false