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

• ChemBase ID: 24759
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: n1c([nH]c2c1cccc2)COCC(=O)O
• Canonical SMILES: OC(=O)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C10H10N2O3/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)
• InChIKey: QQCDVGPTWGIYAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-ylmethoxy)acetic acid
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethoxy)acetic acid
• Synonyms: (1H-benzimidazol-2-ylmethoxy)acetic acid hydrocloride; (1H-Benzimidazol-2-ylmethoxy)acetic acid

Database IDs

• CAS Number: 783284-17-3
• MDL Number: MFCD02180512; MFCD16293914
• PubChem SID: 160988066
• PubChem CID: 654086

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

Physical Property

• Partition Coefficient: 0.917

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl