methyl (2Z)-3-(dimethylamino)-2-(phenylformamido)prop-2-enoate

• ChemBase ID: 40723
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: C(=C\N(C)C)(\NC(=O)c1ccccc1)/C(=O)OC
• Canonical SMILES: COC(=O)/C(=C/N(C)C)/NC(=O)c1ccccc1
• InChI: InChI=1S/C13H16N2O3/c1-15(2)9-11(13(17)18-3)14-12(16)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,14,16)/b11-9-
• InChIKey: FVLTUIYGIXNEOM-LUAWRHEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2Z)-3-(dimethylamino)-2-(phenylformamido)prop-2-enoate
• IUPAC Traditional name: methyl (2Z)-3-(dimethylamino)-2-(phenylformamido)prop-2-enoate
• Synonyms: Methyl 2-(benzoylamino)-3-(dimethylamino)acrylate

Database IDs

• CAS Number: 56952-04-6; 125008-68-6
• MDL Number: MFCD00202513
• PubChem SID: 162045486
• PubChem CID: 2725009

CALCULATED PROPERTIES

• Acid pKa: 13.107146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7508804
• LogD (pH = 7.4): 1.0127827
• Log P: 1.017392
• Molar Refractivity: 69.5042 cm^3
• Polarizability: 25.884184 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172 °C; 170-172°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%