2-(1H-1,3-benzodiazol-2-ylmethoxy)acetic acid hydrochloride

• ChemBase ID: 124244
• Molecular Formular: C10H11ClN2O3
• Molecular Mass: 242.65894
• Monoisotopic Mass: 242.0458199
• SMILES: n1c([nH]c2c1cccc2)COCC(=O)O.Cl
• Canonical SMILES: OC(=O)COCc1nc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C10H10N2O3.ClH/c13-10(14)6-15-5-9-11-7-3-1-2-4-8(7)12-9;/h1-4H,5-6H2,(H,11,12)(H,13,14);1H
• InChIKey: KFLMWWKYTNGCHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-ylmethoxy)acetic acid hydrochloride
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethoxy)acetic acid hydrochloride
• Synonyms: 2-((1H-benzo[d]imidazol-2-yl)methoxy)acetic acid hydrochloride

Database IDs

• PubChem SID: 162218597
• PubChem CID: 51051960

CALCULATED PROPERTIES

• Acid pKa: 3.780047
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.98560315
• LogD (pH = 7.4): -2.525983
• Log P: -0.39986897
• Molar Refractivity: 51.9472 cm^3
• Polarizability: 21.374826 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl