methyl 4-(2-aminoacetamido)benzoate hydrochloride

• ChemBase ID: 123778
• Molecular Formular: C10H13ClN2O3
• Molecular Mass: 244.67482
• Monoisotopic Mass: 244.06146997
• SMILES: C(=O)(c1ccc(NC(=O)CN)cc1)OC.Cl
• Canonical SMILES: NCC(=O)Nc1ccc(cc1)C(=O)OC.Cl
• InChI: InChI=1S/C10H12N2O3.ClH/c1-15-10(14)7-2-4-8(5-3-7)12-9(13)6-11;/h2-5H,6,11H2,1H3,(H,12,13);1H
• InChIKey: JEGPIZQIECCQQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-aminoacetamido)benzoate hydrochloride
• IUPAC Traditional name: methyl 4-(2-aminoacetamido)benzoate hydrochloride
• Synonyms: methyl 4-(2-aminoacetamido)benzoate hydrochloride

Database IDs

• PubChem SID: 162218131
• PubChem CID: 45918049

CALCULATED PROPERTIES

• Acid pKa: 12.83138
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0827503
• LogD (pH = 7.4): -0.38836488
• Log P: 0.2903033
• Molar Refractivity: 56.306 cm^3
• Polarizability: 21.177763 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl