3-[2-chloro-3-(dimethoxymethyl)pyridin-4-yl]prop-2-yn-1-ol

• ChemBase ID: 44879
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: c1cnc(c(c1C#CCO)C(OC)OC)Cl
• Canonical SMILES: OCC#Cc1ccnc(c1C(OC)OC)Cl
• InChI: InChI=1S/C11H12ClNO3/c1-15-11(16-2)9-8(4-3-7-14)5-6-13-10(9)12/h5-6,11,14H,7H2,1-2H3
• InChIKey: HQJPAYCKVJOYIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-chloro-3-(dimethoxymethyl)pyridin-4-yl]prop-2-yn-1-ol
• IUPAC Traditional name: 3-[2-chloro-3-(dimethoxymethyl)pyridin-4-yl]prop-2-yn-1-ol
• Synonyms: 3-(2-Chloro-3-(dimethoxymethyl)pyridin-4-yl)prop-2-yn-1-ol; 3-(2-Chloro-3-(dimethoxymethyl)pyridin-4-yl)prop-2-yn-1-ol

Database IDs

• MDL Number: MFCD12922736
• PubChem SID: 162049642
• PubChem CID: 46737861

CALCULATED PROPERTIES

• Acid pKa: 14.081187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4409657
• LogD (pH = 7.4): 1.4409686
• Log P: 1.4409688
• Molar Refractivity: 59.5632 cm^3
• Polarizability: 23.372475 Å^3
• Polar Surface Area: 51.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H12ClNO3

DETAILS

Sigma Aldrich - ADE000668

Other Notes
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