ethyl 3-(4-aminopyridin-3-yl)prop-2-enoate

• ChemBase ID: 297399
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: CCOC(=O)/C=C/c1cnccc1N
• Canonical SMILES: CCOC(=O)/C=C/c1cnccc1N
• InChI: InChI=1S/C10H12N2O2/c1-2-14-10(13)4-3-8-7-12-6-5-9(8)11/h3-7H,2H2,1H3,(H2,11,12)
• InChIKey: LYGPATUMODNSAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-aminopyridin-3-yl)prop-2-enoate
• IUPAC Traditional name: ethyl 3-(4-aminopyridin-3-yl)prop-2-enoate
• Synonyms: 3-(4-Amino-3-pyridyl)acrylic acid ethyl ester; Ethyl 3-(4-amino-3-pyridyl)acrylate; 3-(4-氨基吡啶-3-基)丙烯酸乙酯

Database IDs

• CAS Number: 104830-07-1
• MDL Number: MFCD07781149
• PubChem SID: 180682930
• PubChem CID: 13546469

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15746422
• LogD (pH = 7.4): -0.012018338
• Log P: 0.8255232
• Molar Refractivity: 55.1211 cm^3
• Polarizability: 20.372894 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否