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

• ChemBase ID: 50570
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: c1cnc(c(c1)/C=C/C(=O)OC)N
• Canonical SMILES: COC(=O)/C=C/c1cccnc1N
• InChI: InChI=1S/C9H10N2O2/c1-13-8(12)5-4-7-3-2-6-11-9(7)10/h2-6H,1H3,(H2,10,11)/b5-4+
• InChIKey: UPFAVCSTPFQWCW-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1203500-12-2
• MDL Number: MFCD13563054
• PubChem SID: 162055333
• PubChem CID: 46318116

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07899645
• LogD (pH = 7.4): 1.0016536
• Log P: 1.0631728
• Molar Refractivity: 50.686 cm^3
• Polarizability: 18.539743 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): C9H10N2O2

DETAILS

Sigma Aldrich - ADE000758

Other Notes
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