3-[5-(dimethoxymethyl)pyridin-3-yl]prop-2-yn-1-ol

• ChemBase ID: 23755
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: c1(cncc(c1)C#CCO)C(OC)OC
• Canonical SMILES: OCC#Cc1cncc(c1)C(OC)OC
• InChI: InChI=1S/C11H13NO3/c1-14-11(15-2)10-6-9(4-3-5-13)7-12-8-10/h6-8,11,13H,5H2,1-2H3
• InChIKey: YQNCFUDIOYSJRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(dimethoxymethyl)pyridin-3-yl]prop-2-yn-1-ol
• IUPAC Traditional name: 3-[5-(dimethoxymethyl)pyridin-3-yl]prop-2-yn-1-ol
• Synonyms: 3-(5-Dimethoxymethyl-pyridin-3-yl)-prop-2-yn-1-ol; 3-(5-Dimethoxymethyl-pyridin-3-yl)-prop-2-yn-1-ol

Database IDs

• CAS Number: 898561-64-3
• MDL Number: MFCD08457779
• PubChem SID: 160987062
• PubChem CID: 24229192

CALCULATED PROPERTIES

• Acid pKa: 14.078928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6126883
• LogD (pH = 7.4): 0.61669546
• Log P: 0.6167469
• Molar Refractivity: 53.6971 cm^3
• Polarizability: 21.38415 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): C11H13NO3

DETAILS

Sigma Aldrich - ADE000383

Other Notes
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