[2-chloro-3-(dimethoxymethyl)pyridin-4-yl]methanol

• ChemBase ID: 44882
• Molecular Formular: C9H12ClNO3
• Molecular Mass: 217.64948
• Monoisotopic Mass: 217.05057093
• SMILES: c1cnc(c(c1CO)C(OC)OC)Cl
• Canonical SMILES: COC(c1c(CO)ccnc1Cl)OC
• InChI: InChI=1S/C9H12ClNO3/c1-13-9(14-2)7-6(5-12)3-4-11-8(7)10/h3-4,9,12H,5H2,1-2H3
• InChIKey: AETBLKFNUDOPSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-3-(dimethoxymethyl)pyridin-4-yl]methanol
• IUPAC Traditional name: [2-chloro-3-(dimethoxymethyl)pyridin-4-yl]methanol
• Synonyms: (2-Chloro-3-(dimethoxymethyl)pyridin-4-yl)methanol; (2-Chloro-3-(dimethoxymethyl)pyridin-4-yl)methanol

Database IDs

• MDL Number: MFCD12922739
• PubChem SID: 162049645
• PubChem CID: 46737864

CALCULATED PROPERTIES

• Acid pKa: 14.527078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96712
• LogD (pH = 7.4): 0.9671247
• Log P: 0.96712476
• Molar Refractivity: 53.9313 cm^3
• Polarizability: 20.80358 Å^3
• Polar Surface Area: 51.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H12ClNO3

DETAILS

Sigma Aldrich - ADE000673

Other Notes
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