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

• ChemBase ID: 35139
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C(=O)(/C=C/c1ccc(N(CC)CC)cc1)O
• Canonical SMILES: CCN(c1ccc(cc1)/C=C/C(=O)O)CC
• InChI: InChI=1S/C13H17NO2/c1-3-14(4-2)12-8-5-11(6-9-12)7-10-13(15)16/h5-10H,3-4H2,1-2H3,(H,15,16)/b10-7+
• InChIKey: DOERLUCWEUSMIF-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00017303
• PubChem SID: 160998446
• PubChem CID: 15571461

CALCULATED PROPERTIES

• Acid pKa: 4.1678634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4210986
• LogD (pH = 7.4): 0.04920131
• Log P: 1.5169182
• Molar Refractivity: 66.9857 cm^3
• Polarizability: 24.69592 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false