methyl N-(3-aminophenyl)carbamate

• ChemBase ID: 260262
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C(=O)(Nc1cc(N)ccc1)OC
• Canonical SMILES: COC(=O)Nc1cccc(c1)N
• InChI: InChI=1S/C8H10N2O2/c1-12-8(11)10-7-4-2-3-6(9)5-7/h2-5H,9H2,1H3,(H,10,11)
• InChIKey: ACQVQJHUIZBTTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6464-98-8
• MDL Number: MFCD11128934
• PubChem SID: 164316172
• PubChem CID: 12877207

CALCULATED PROPERTIES

• Acid pKa: 13.013037
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9922159
• LogD (pH = 7.4): 1.0012045
• Log P: 1.0013213
• Molar Refractivity: 47.245 cm^3
• Polarizability: 17.054144 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 0.384

Product Information

• Purity: 95%