3,3-bis(methylamino)-1-(pyridin-3-yl)prop-2-en-1-one

• ChemBase ID: 283404
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: C(=C(NC)NC)C(=O)c1cnccc1
• Canonical SMILES: CNC(=CC(=O)c1cccnc1)NC
• InChI: InChI=1S/C10H13N3O/c1-11-10(12-2)6-9(14)8-4-3-5-13-7-8/h3-7,11-12H,1-2H3
• InChIKey: BPIHYSGCPWRBDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(methylamino)-1-(pyridin-3-yl)prop-2-en-1-one
• IUPAC Traditional name: 3,3-bis(methylamino)-1-(pyridin-3-yl)prop-2-en-1-one
• Synonyms: 3,3-bis(methylamino)-1-(pyridin-3-yl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD20501999
• PubChem SID: 180668935
• PubChem CID: 54595760

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.3452196
• Log P: 0.347982
• Molar Refractivity: 65.072 cm^3
• Polarizability: 20.719997 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 17.30826
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1687392

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.083

Product Information

• Purity: 95%