ethyl (2E)-3-(6-aminopyridin-3-yl)prop-2-enoate

• ChemBase ID: 15483
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: c1c(ncc(c1)/C=C/C(=O)OCC)N
• Canonical SMILES: CCOC(=O)/C=C/c1ccc(nc1)N
• InChI: InChI=1S/C10H12N2O2/c1-2-14-10(13)6-4-8-3-5-9(11)12-7-8/h3-7H,2H2,1H3,(H2,11,12)/b6-4+
• InChIKey: GXLHWGSBMOMMOD-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-(6-aminopyridin-3-yl)prop-2-enoate; ethyl 3-(6-aminopyridin-3-yl)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-(6-aminopyridin-3-yl)prop-2-enoate; ethyl 3-(6-aminopyridin-3-yl)prop-2-enoate
• Synonyms: 3-(6-Amino-pyridin-3-yl)-acrylic acid ethyl ester; 3-(6-Amino-pyridin-3-yl)-acrylic acid ethyl ester

Database IDs

• CAS Number: 227963-57-7
• MDL Number: MFCD04039876
• PubChem SID: 160978790
• PubChem CID: 17750163

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.53776836
• LogD (pH = 7.4): 1.375945
• Log P: 1.4199808
• Molar Refractivity: 55.4346 cm^3
• Polarizability: 20.375708 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142.8-142.9°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C10H12N2O2

DETAILS

Sigma Aldrich - ADE000252

Other Notes
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