2-{[(benzyloxy)carbonyl]amino}-2-(4-chlorophenyl)acetic acid

• ChemBase ID: 40891
• Molecular Formular: C16H14ClNO4
• Molecular Mass: 319.73966
• Monoisotopic Mass: 319.06113561
• SMILES: C(=O)(NC(C(=O)O)c1ccc(cc1)Cl)OCc1ccccc1
• Canonical SMILES: O=C(NC(c1ccc(cc1)Cl)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C16H14ClNO4/c17-13-8-6-12(7-9-13)14(15(19)20)18-16(21)22-10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,18,21)(H,19,20)
• InChIKey: PLEBVGZLNNCTET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl]amino}-2-(4-chlorophenyl)acetic acid
• IUPAC Traditional name: {[(benzyloxy)carbonyl]amino}(4-chlorophenyl)acetic acid
• Synonyms: 2-{[(Benzyloxy)carbonyl]amino}-2-(4-chlorophenyl)acetic acid

Database IDs

• CAS Number: 69902-04-1
• MDL Number: MFCD04117799
• PubChem SID: 162045654
• PubChem CID: 2763698

CALCULATED PROPERTIES

• Acid pKa: 3.5589619
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6206864
• LogD (pH = 7.4): 0.19868374
• Log P: 3.5556095
• Molar Refractivity: 80.8461 cm^3
• Polarizability: 31.604847 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 133 °C; 130-133°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%