2-[2-(methoxymethyl)-1H-1,3-benzodiazol-1-yl]acetic acid hydrochloride

• ChemBase ID: 123213
• Molecular Formular: C11H13ClN2O3
• Molecular Mass: 256.68552
• Monoisotopic Mass: 256.06146997
• SMILES: n1(c(nc2c1cccc2)COC)CC(=O)O.Cl
• Canonical SMILES: COCc1nc2c(n1CC(=O)O)cccc2.Cl
• InChI: InChI=1S/C11H12N2O3.ClH/c1-16-7-10-12-8-4-2-3-5-9(8)13(10)6-11(14)15;/h2-5H,6-7H2,1H3,(H,14,15);1H
• InChIKey: VTJZKUBJGCRQMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217566
• PubChem CID: 24271804

CALCULATED PROPERTIES

• Acid pKa: 3.8337002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.59029025
• LogD (pH = 7.4): -2.2130616
• Log P: 0.03056939
• Molar Refractivity: 56.8439 cm^3
• Polarizability: 23.211235 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl