3-[(5-amino-2-chlorophenyl)formamido]propanoic acid hydrochloride

• ChemBase ID: 124753
• Molecular Formular: C10H12Cl2N2O3
• Molecular Mass: 279.11988
• Monoisotopic Mass: 278.02249761
• SMILES: c1(C(=O)NCCC(=O)O)c(ccc(c1)N)Cl.Cl
• Canonical SMILES: Nc1cc(C(=O)NCCC(=O)O)c(cc1)Cl.Cl
• InChI: InChI=1S/C10H11ClN2O3.ClH/c11-8-2-1-6(12)5-7(8)10(16)13-4-3-9(14)15;/h1-2,5H,3-4,12H2,(H,13,16)(H,14,15);1H
• InChIKey: SCUGKTILDIEZJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-amino-2-chlorophenyl)formamido]propanoic acid hydrochloride
• IUPAC Traditional name: 3-[(5-amino-2-chlorophenyl)formamido]propanoic acid hydrochloride
• Synonyms: 3-(5-amino-2-chlorobenzamido)propanoic acid hydrochloride

Database IDs

• PubChem SID: 162219106
• PubChem CID: 52997036

CALCULATED PROPERTIES

• Acid pKa: 3.9737046
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0873936
• LogD (pH = 7.4): -2.6849544
• Log P: 0.2896057
• Molar Refractivity: 60.3223 cm^3
• Polarizability: 22.343807 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCL