methyl (2E)-4-(dimethylamino)but-2-enoate

• ChemBase ID: 167503
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C(=C\CN(C)C)/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/CN(C)C
• InChI: InChI=1S/C7H13NO2/c1-8(2)6-4-5-7(9)10-3/h4-5H,6H2,1-3H3/b5-4+
• InChIKey: CIBYNORTVQSQMW-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-4-(dimethylamino)but-2-enoate
• IUPAC Traditional name: methyl (2E)-4-(dimethylamino)but-2-enoate
• Synonyms: (E)-4-(Dimethylamino)but-2-enoic Acid Methyl Ester; (E)-4-(Dimethylamino)-2-butenoic Acid Methyl Ester; trans 4-Dimethylaminocrotonic Acid Methyl Ester

Database IDs

• CAS Number: 212776-19-7
• PubChem SID: 162261636
• PubChem CID: 15870798

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.9989138
• LogD (pH = 7.4): -0.22766297
• Log P: 0.72678506
• Molar Refractivity: 41.2355 cm^3
• Polarizability: 15.67463 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Orange Oil

DETAILS

Toronto Research Chemicals - D446635

Pelitinib intermediate.