4-{[(tert-butoxy)carbonyl]amino}-5-chloro-2-methoxybenzoic acid

• ChemBase ID: 284021
• Molecular Formular: C13H16ClNO5
• Molecular Mass: 301.72284
• Monoisotopic Mass: 301.0717003
• SMILES: c1(c(cc(NC(=O)OC(C)(C)C)c(c1)Cl)OC)C(=O)O
• Canonical SMILES: COc1cc(NC(=O)OC(C)(C)C)c(cc1C(=O)O)Cl
• InChI: InChI=1S/C13H16ClNO5/c1-13(2,3)20-12(18)15-9-6-10(19-4)7(11(16)17)5-8(9)14/h5-6H,1-4H3,(H,15,18)(H,16,17)
• InChIKey: KSVAZTGIFFIBGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(tert-butoxy)carbonyl]amino}-5-chloro-2-methoxybenzoic acid
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)amino]-5-chloro-2-methoxybenzoic acid
• Synonyms: 4-{[(tert-butoxy)carbonyl]amino}-5-chloro-2-methoxybenzoic acid

Database IDs

• MDL Number: MFCD02682168
• PubChem SID: 180669552
• PubChem CID: 43614425

CALCULATED PROPERTIES

• Acid pKa: 3.5969677
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0898803
• LogD (pH = 7.4): -0.3559367
• Log P: 2.9881632
• Molar Refractivity: 74.8744 cm^3
• Polarizability: 28.29427 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 2.64

Product Information

• Purity: 95%