methyl 3-[2-chloro-3-(dimethoxymethyl)pyridin-4-yl]prop-2-enoate

• ChemBase ID: 44878
• Molecular Formular: C12H14ClNO4
• Molecular Mass: 271.69686
• Monoisotopic Mass: 271.06113561
• SMILES: c1cnc(c(c1/C=C/C(=O)OC)C(OC)OC)Cl
• Canonical SMILES: COC(=O)/C=C/c1ccnc(c1C(OC)OC)Cl
• InChI: InChI=1S/C12H14ClNO4/c1-16-9(15)5-4-8-6-7-14-11(13)10(8)12(17-2)18-3/h4-7,12H,1-3H3/b5-4+
• InChIKey: CCTCWUJAEGGFRO-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-chloro-3-(dimethoxymethyl)pyridin-4-yl]prop-2-enoate; methyl (2E)-3-[2-chloro-3-(dimethoxymethyl)pyridin-4-yl]prop-2-enoate
• IUPAC Traditional name: methyl 3-[2-chloro-3-(dimethoxymethyl)pyridin-4-yl]prop-2-enoate; methyl (2E)-3-[2-chloro-3-(dimethoxymethyl)pyridin-4-yl]prop-2-enoate
• Synonyms: (E)-Methyl 3-(2-chloro-3-(dimethoxymethyl)pyridin-4-yl)acrylate; (E)-Methyl 3-(2-chloro-3-(dimethoxymethyl)pyridin-4-yl)acrylate

Database IDs

• MDL Number: MFCD12922735
• PubChem SID: 162049641
• PubChem CID: 46737860

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2765326
• LogD (pH = 7.4): 2.2765422
• Log P: 2.2765424
• Molar Refractivity: 68.8864 cm^3
• Polarizability: 26.307867 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H14ClNO4

DETAILS

Sigma Aldrich - ADE000667

Other Notes
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