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

• ChemBase ID: 50572
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: c1(cnc(c(c1)/C=C/C(=O)OC)Cl)C
• Canonical SMILES: COC(=O)/C=C/c1cc(C)cnc1Cl
• InChI: InChI=1S/C10H10ClNO2/c1-7-5-8(10(11)12-6-7)3-4-9(13)14-2/h3-6H,1-2H3/b4-3+
• InChIKey: KNMMNFCPGOFVTG-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1198401-58-9
• MDL Number: MFCD13563056
• PubChem SID: 162055335
• PubChem CID: 44517075

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.635249
• LogD (pH = 7.4): 2.635284
• Log P: 2.6352844
• Molar Refractivity: 56.5794 cm^3
• Polarizability: 21.112768 Å^3
• Polar Surface Area: 39.19 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): C10H10ClNO2

DETAILS

Sigma Aldrich - ADE000760

Other Notes
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