methyl N-[(4-aminophenyl)methyl]carbamate

• ChemBase ID: 276374
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(NCc1ccc(N)cc1)OC
• Canonical SMILES: COC(=O)NCc1ccc(cc1)N
• InChI: InChI=1S/C9H12N2O2/c1-13-9(12)11-6-7-2-4-8(10)5-3-7/h2-5H,6,10H2,1H3,(H,11,12)
• InChIKey: MFQVSXFZFMRDFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09031085
• PubChem SID: 164332284
• PubChem CID: 5744814

CALCULATED PROPERTIES

• Acid pKa: 14.752465
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6827385
• LogD (pH = 7.4): 0.7078956
• Log P: 0.708226
• Molar Refractivity: 50.2992 cm^3
• Polarizability: 18.899632 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 0.383

Product Information

• Purity: 95%