ethyl N-(4-amino-2-cyanophenyl)carbamate

• ChemBase ID: 238853
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: c1(c(NC(=O)OCC)ccc(c1)N)C#N
• Canonical SMILES: CCOC(=O)Nc1ccc(cc1C#N)N
• InChI: InChI=1S/C10H11N3O2/c1-2-15-10(14)13-9-4-3-8(12)5-7(9)6-11/h3-5H,2,12H2,1H3,(H,13,14)
• InChIKey: WXGQPRIKCNUCFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(4-amino-2-cyanophenyl)carbamate
• IUPAC Traditional name: ethyl N-(4-amino-2-cyanophenyl)carbamate
• Synonyms: ethyl N-(4-amino-2-cyanophenyl)carbamate

Database IDs

• MDL Number: MFCD12135855
• PubChem SID: 164294763
• PubChem CID: 43551362

CALCULATED PROPERTIES

• Acid pKa: 12.722131
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2139174
• LogD (pH = 7.4): 1.2142197
• Log P: 1.2142255
• Molar Refractivity: 57.7152 cm^3
• Polarizability: 20.737776 Å^3
• Polar Surface Area: 88.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 1.142

Product Information

• Purity: 95%