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

• ChemBase ID: 38803
• Molecular Formular: C12H14ClNO4
• Molecular Mass: 271.69686
• Monoisotopic Mass: 271.06113561
• SMILES: c1cc(c(cc1NC(=O)OC(C)(C)C)C(=O)O)Cl
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C12H14ClNO4/c1-12(2,3)18-11(17)14-7-4-5-9(13)8(6-7)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)
• InChIKey: QNRXWUBPCIBQMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(tert-butoxy)carbonyl]amino}-2-chlorobenzoic acid
• IUPAC Traditional name: 5-[(tert-butoxycarbonyl)amino]-2-chlorobenzoic acid
• Synonyms: Boc-5-amino-2-chlorobenzoic acid; 5-(Boc-amino)-2-chlorobenzoic acid; 5-(Boc-氨基)-2-氯苯甲酸

Database IDs

• CAS Number: 503555-96-2
• MDL Number: MFCD02682166
• PubChem SID: 161002110
• PubChem CID: 22291441

CALCULATED PROPERTIES

• Acid pKa: 2.8988526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.592021
• LogD (pH = 7.4): -0.33960283
• Log P: 3.1458344
• Molar Refractivity: 68.4112 cm^3
• Polarizability: 25.743637 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%