tert-butyl N-(5-amino-2-chlorophenyl)carbamate

• ChemBase ID: 812942
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: N(C(=O)OC(C)(C)C)c1c(ccc(c1)N)Cl
• Canonical SMILES: O=C(Nc1cc(N)ccc1Cl)OC(C)(C)C
• InChI: InChI=1S/C11H15ClN2O2/c1-11(2,3)16-10(15)14-9-6-7(13)4-5-8(9)12/h4-6H,13H2,1-3H3,(H,14,15)
• InChIKey: FRDRXAUCXAXVHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-amino-2-chlorophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-amino-2-chlorophenyl)carbamate
• Synonyms: (5-AMINO-2-CHLORO-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 879614-93-4

CALCULATED PROPERTIES

• Acid pKa: 12.298455
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6569412
• LogD (pH = 7.4): 2.6592903
• Log P: 2.6593256
• Molar Refractivity: 65.8554 cm^3
• Polarizability: 24.464855 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%