oxalic acid methyl 3-amino-3-(4-chlorophenyl)propanoate

• ChemBase ID: 231449
• Molecular Formular: C12H14ClNO6
• Molecular Mass: 303.69566
• Monoisotopic Mass: 303.05096485
• SMILES: C(C(=O)OC)C(c1ccc(cc1)Cl)N.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COC(=O)CC(c1ccc(cc1)Cl)N
• InChI: InChI=1S/C10H12ClNO2.C2H2O4/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7;3-1(4)2(5)6/h2-5,9H,6,12H2,1H3;(H,3,4)(H,5,6)
• InChIKey: IFSURBCZBGCYJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid methyl 3-amino-3-(4-chlorophenyl)propanoate
• IUPAC Traditional name: oxalic acid methyl 3-amino-3-(4-chlorophenyl)propanoate
• Synonyms: methyl 3-amino-3-(4-chlorophenyl)propanoate oxalate

Database IDs

• MDL Number: MFCD03969545
• PubChem SID: 164287359
• PubChem CID: 16240355

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2148393
• LogD (pH = 7.4): 0.23523802
• Log P: 1.6237161
• Molar Refractivity: 54.5595 cm^3
• Polarizability: 21.858793 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.803

Product Information

• Purity: 95%
• Salt Data: C2O4H2