methyl 2-[(4-cyanophenyl)amino]propanoate

• ChemBase ID: 240513
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: N#Cc1ccc(NC(C(=O)OC)C)cc1
• Canonical SMILES: COC(=O)C(Nc1ccc(cc1)C#N)C
• InChI: InChI=1S/C11H12N2O2/c1-8(11(14)15-2)13-10-5-3-9(7-12)4-6-10/h3-6,8,13H,1-2H3
• InChIKey: IGHKAKINXSIIIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4-cyanophenyl)amino]propanoate
• IUPAC Traditional name: methyl 2-[(4-cyanophenyl)amino]propanoate
• Synonyms: methyl 2-[(4-cyanophenyl)amino]propanoate

Database IDs

• MDL Number: MFCD12189069
• PubChem SID: 164296423
• PubChem CID: 43515132

CALCULATED PROPERTIES

• Acid pKa: 13.293961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4947617
• LogD (pH = 7.4): 1.4947617
• Log P: 1.4947617
• Molar Refractivity: 57.321 cm^3
• Polarizability: 21.434912 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.838

Product Information

• Purity: 95%