methyl 3-(2-amino-5-methylpyridin-3-yl)prop-2-enoate

• ChemBase ID: 51577
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: c1(cnc(c(c1)/C=C/C(=O)OC)N)C
• Canonical SMILES: COC(=O)/C=C/c1cc(C)cnc1N
• InChI: InChI=1S/C10H12N2O2/c1-7-5-8(10(11)12-6-7)3-4-9(13)14-2/h3-6H,1-2H3,(H2,11,12)/b4-3+
• InChIKey: CPHYEAKEGDBOMK-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-amino-5-methylpyridin-3-yl)prop-2-enoate; methyl (2E)-3-(2-amino-5-methylpyridin-3-yl)prop-2-enoate
• IUPAC Traditional name: methyl 3-(2-amino-5-methylpyridin-3-yl)prop-2-enoate; methyl (2E)-3-(2-amino-5-methylpyridin-3-yl)prop-2-enoate
• Synonyms: (E)-Methyl 3-(2-amino-5-methylpyridin-3-yl)acrylate; (E)-Methyl 3-(2-amino-5-methylpyridin-3-yl)-acrylate; (E)-Methyl 3-(2-amino-5-methylpyridin-3-yl)acrylate

Database IDs

• CAS Number: 823218-50-4
• MDL Number: MFCD16628214
• PubChem SID: 162056340
• PubChem CID: 49761565

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37327954
• LogD (pH = 7.4): 1.4391463
• Log P: 1.5765942
• Molar Refractivity: 55.7272 cm^3
• Polarizability: 20.300848 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H12N2O2

DETAILS

Sigma Aldrich - ADE000117

Other Notes
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