phenyl N-(3-aminophenyl)carbamate

• ChemBase ID: 264765
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: C(=O)(Nc1cc(N)ccc1)Oc1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N)Oc1ccccc1
• InChI: InChI=1S/C13H12N2O2/c14-10-5-4-6-11(9-10)15-13(16)17-12-7-2-1-3-8-12/h1-9H,14H2,(H,15,16)
• InChIKey: IXRLLLRWRZSZLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl N-(3-aminophenyl)carbamate
• IUPAC Traditional name: phenyl N-(3-aminophenyl)carbamate
• Synonyms: phenyl N-(3-aminophenyl)carbamate

Database IDs

• MDL Number: MFCD15209539
• PubChem SID: 164320675
• PubChem CID: 12877214

CALCULATED PROPERTIES

• Acid pKa: 12.817454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.651672
• LogD (pH = 7.4): 2.6591816
• Log P: 2.6592798
• Molar Refractivity: 67.0226 cm^3
• Polarizability: 24.767397 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.043

Product Information

• Purity: 95%