2-{[(tert-butoxy)carbonyl]amino}-6-chlorobenzoic acid

• ChemBase ID: 38784
• Molecular Formular: C12H14ClNO4
• Molecular Mass: 271.69686
• Monoisotopic Mass: 271.06113561
• SMILES: c1(c(cccc1NC(=O)OC(C)(C)C)Cl)C(=O)O
• Canonical SMILES: O=C(Nc1cccc(c1C(=O)O)Cl)OC(C)(C)C
• InChI: InChI=1S/C12H14ClNO4/c1-12(2,3)18-11(17)14-8-6-4-5-7(13)9(8)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)
• InChIKey: HARNMVXJVFLAIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-6-chlorobenzoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-6-chlorobenzoic acid
• Synonyms: Boc-2-amino-6-chlorobenzoic acid

Database IDs

• CAS Number: 616224-61-4
• MDL Number: MFCD02682160
• PubChem SID: 161002091
• PubChem CID: 17750447

CALCULATED PROPERTIES

• Acid pKa: 2.1964536
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.044669513
• LogD (pH = 7.4): -0.37453508
• Log P: 3.1458344
• Molar Refractivity: 68.4112 cm^3
• Polarizability: 25.748482 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