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

• ChemBase ID: 297394
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: CCOC(=O)/C=C/c1cccnc1N
• Canonical SMILES: CCOC(=O)/C=C/c1cccnc1N
• InChI: InChI=1S/C10H12N2O2/c1-2-14-9(13)6-5-8-4-3-7-12-10(8)11/h3-7H,2H2,1H3,(H2,11,12)
• InChIKey: NPDWGWHNSIAMNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 104830-01-5
• MDL Number: MFCD07781146
• PubChem SID: 180682925
• PubChem CID: 13546468

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43580905
• LogD (pH = 7.4): 1.3584625
• Log P: 1.4199808
• Molar Refractivity: 55.4346 cm^3
• Polarizability: 20.377022 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%