2-[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]acetic acid dihydrochloride

• ChemBase ID: 30719
• Molecular Formular: C11H15Cl2N3O2
• Molecular Mass: 292.1617
• Monoisotopic Mass: 291.0541321
• SMILES: n1c([nH]c2c1cccc2)CN(CC(=O)O)C.Cl.Cl
• Canonical SMILES: OC(=O)CN(Cc1nc2c([nH]1)cccc2)C.Cl.Cl
• InChI: InChI=1S/C11H13N3O2.2ClH/c1-14(7-11(15)16)6-10-12-8-4-2-3-5-9(8)13-10;;/h2-5H,6-7H2,1H3,(H,12,13)(H,15,16);2*1H
• InChIKey: XDVOULBUOIQEST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]acetic acid dihydrochloride
• IUPAC Traditional name: [(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]acetic acid dihydrochloride
• Synonyms: [(1H-Benzoimidazol-2-ylmethyl)-methyl-amino]-acetic acid dihydrochloride

Database IDs

• MDL Number: MFCD07161832
• PubChem SID: 160994026
• PubChem CID: 17325499

CALCULATED PROPERTIES

• Acid pKa: 3.0883017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2550206
• LogD (pH = 7.4): -2.1702747
• Log P: -1.2428092
• Molar Refractivity: 58.9228 cm^3
• Polarizability: 24.041756 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false