methyl (2E)-3-(2-amino-4-methoxypyridin-3-yl)prop-2-enoate

• ChemBase ID: 32435
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: c1cnc(c(c1OC)/C=C/C(=O)OC)N
• Canonical SMILES: COC(=O)/C=C/c1c(OC)ccnc1N
• InChI: InChI=1S/C10H12N2O3/c1-14-8-5-6-12-10(11)7(8)3-4-9(13)15-2/h3-6H,1-2H3,(H2,11,12)/b4-3+
• InChIKey: SESOIJQIRYUXGA-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-(2-amino-4-methoxypyridin-3-yl)prop-2-enoate; methyl 3-(2-amino-4-methoxypyridin-3-yl)prop-2-enoate
• IUPAC Traditional name: methyl (2E)-3-(2-amino-4-methoxypyridin-3-yl)prop-2-enoate; methyl 3-(2-amino-4-methoxypyridin-3-yl)prop-2-enoate
• Synonyms: Methyl 3-(2-amino-4-methoxypyridin-3-yl)acrylate; Methyl 3-(2-amino-4-methoxypyridin-3-yl)acrylate

Database IDs

• CAS Number: 1072139-91-3
• MDL Number: MFCD11052832
• PubChem SID: 160995742
• PubChem CID: 45361727

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5498987
• LogD (pH = 7.4): 0.22622386
• Log P: 0.90550154
• Molar Refractivity: 57.1492 cm^3
• Polarizability: 21.078388 Å^3
• Polar Surface Area: 74.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C10H12N2O3

DETAILS

Sigma Aldrich - ADE000437

Other Notes
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