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

• ChemBase ID: 38776
• Molecular Formular: C12H14ClNO4
• Molecular Mass: 271.69686
• Monoisotopic Mass: 271.06113561
• SMILES: c1(ccc(cc1NC(=O)OC(C)(C)C)Cl)C(=O)O
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H14ClNO4/c1-12(2,3)18-11(17)14-9-6-7(13)4-5-8(9)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)
• InChIKey: PJFHAVFRBIRVQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-4-chlorobenzoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-4-chlorobenzoic acid
• Synonyms: 2-((tert-Butoxycarbonyl)amino)-4-chlorobenzoic acid; Boc-2-amino-4-chlorobenzoic acid; 2-tert-ButoxycarbonylaMino-4-chlorobenzoic acid

Database IDs

• CAS Number: 136290-47-6
• MDL Number: MFCD02682156
• PubChem SID: 161002083
• PubChem CID: 2757208

CALCULATED PROPERTIES

• Acid pKa: 3.2026672
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.87104726
• LogD (pH = 7.4): -0.29913965
• Log P: 3.1458344
• Molar Refractivity: 68.4112 cm^3
• Polarizability: 25.734444 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%