3-(5-amino-1-methyl-1H-1,3-benzodiazol-2-yl)propanoic acid hydrochloride

• ChemBase ID: 122630
• Molecular Formular: C11H14ClN3O2
• Molecular Mass: 255.70076
• Monoisotopic Mass: 255.07745438
• SMILES: n1c(n(c2c1cc(cc2)N)C)CCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCc1nc2c(n1C)ccc(c2)N.Cl
• InChI: InChI=1S/C11H13N3O2.ClH/c1-14-9-3-2-7(12)6-8(9)13-10(14)4-5-11(15)16;/h2-3,6H,4-5,12H2,1H3,(H,15,16);1H
• InChIKey: LDQHFCHJSTWYLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1-methyl-1H-1,3-benzodiazol-2-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(5-amino-1-methyl-1,3-benzodiazol-2-yl)propanoic acid hydrochloride
• Synonyms: 3-(5-amino-1-methyl-1H-benzo[d]imidazol-2-yl)propanoic acid hydrochloride

Database IDs

• PubChem SID: 162216983
• PubChem CID: 45371374

CALCULATED PROPERTIES

• Acid pKa: 4.4404006
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.97772574
• LogD (pH = 7.4): -1.6788765
• Log P: -1.0323669
• Molar Refractivity: 59.8996 cm^3
• Polarizability: 23.56979 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl