(2E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoic acid

• ChemBase ID: 231877
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: C(=C\c1ccc(N(C)C)cc1)(/C(=O)O)\C#N
• Canonical SMILES: CN(c1ccc(cc1)/C=C(/C(=O)O)\C#N)C
• InChI: InChI=1S/C12H12N2O2/c1-14(2)11-5-3-9(4-6-11)7-10(8-13)12(15)16/h3-7H,1-2H3,(H,15,16)/b10-7+
• InChIKey: CXZXLLVNQYUMAW-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoic acid
• Synonyms: 2-Cyano-3-(4-dimethylamino-phenyl)-acrylic acid

Database IDs

• MDL Number: MFCD00453346
• PubChem SID: 164287787
• PubChem CID: 1550166

CALCULATED PROPERTIES

• Acid pKa: 2.6677742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5073269
• LogD (pH = 7.4): -1.4251939
• Log P: 0.27099714
• Molar Refractivity: 62.5421 cm^3
• Polarizability: 22.70211 Å^3
• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.727

Product Information

• Purity: 95%