methyl N-(4-aminophenyl)carbamate

• ChemBase ID: 259625
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C(=O)(Nc1ccc(N)cc1)OC
• Canonical SMILES: COC(=O)Nc1ccc(cc1)N
• InChI: InChI=1S/C8H10N2O2/c1-12-8(11)10-7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)
• InChIKey: UFDGMXHPQNDESO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00036099
• PubChem SID: 164315535
• PubChem CID: 80938

CALCULATED PROPERTIES

• Acid pKa: 13.685689
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.99464023
• LogD (pH = 7.4): 1.0012364
• Log P: 1.0013213
• Molar Refractivity: 47.245 cm^3
• Polarizability: 17.053009 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.384

Product Information

• Purity: 95%