4-({[(tert-butoxy)carbonyl]amino}methyl)-3-chlorobenzoic acid

• ChemBase ID: 802897
• Molecular Formular: C13H16ClNO4
• Molecular Mass: 285.72344
• Monoisotopic Mass: 285.07678568
• SMILES: c1(C(=O)O)cc(c(cc1)CNC(=O)OC(C)(C)C)Cl
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(cc1Cl)C(=O)O
• InChI: InChI=1S/C13H16ClNO4/c1-13(2,3)19-12(18)15-7-9-5-4-8(11(16)17)6-10(9)14/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: ZUNRWCIMDCYBIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(tert-butoxy)carbonyl]amino}methyl)-3-chlorobenzoic acid
• IUPAC Traditional name: 4-{[(tert-butoxycarbonyl)amino]methyl}-3-chlorobenzoic acid
• Synonyms: 4-(BOC-AMINO)METHYL-3-CHLORO-BENZOIC ACID

Database IDs

• CAS Number: 165528-69-8

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 1.2350988
• LogD (pH = 7.4): -0.36720967
• Log P: 2.8527393
• Molar Refractivity: 71.4654 cm^3
• Polarizability: 27.564669 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.8876092
• H Acceptors: 3

PROPERTIES

Product Information

• Purity: 98%