phenyl N-(4-aminophenyl)carbamate

• ChemBase ID: 259115
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: C(=O)(Nc1ccc(N)cc1)Oc1ccccc1
• Canonical SMILES: O=C(Oc1ccccc1)Nc1ccc(cc1)N
• InChI: InChI=1S/C13H12N2O2/c14-10-6-8-11(9-7-10)15-13(16)17-12-4-2-1-3-5-12/h1-9H,14H2,(H,15,16)
• InChIKey: OCJWATZWCACOIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl N-(4-aminophenyl)carbamate
• IUPAC Traditional name: phenyl N-(4-aminophenyl)carbamate
• Synonyms: phenyl N-(4-aminophenyl)carbamate

Database IDs

• MDL Number: MFCD02296129
• PubChem SID: 164315025
• PubChem CID: 22133661

CALCULATED PROPERTIES

• Acid pKa: 13.443283
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6543124
• LogD (pH = 7.4): 2.6592166
• Log P: 2.6592798
• Molar Refractivity: 67.0226 cm^3
• Polarizability: 24.766228 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.043

Product Information

• Purity: 95%