3-methoxy-5-(2-methyl-1,3-dioxolan-2-yl)pyridine

• ChemBase ID: 32478
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1(cncc(c1)C1(C)OCCO1)OC
• Canonical SMILES: COc1cncc(c1)C1(C)OCCO1
• InChI: InChI=1S/C10H13NO3/c1-10(13-3-4-14-10)8-5-9(12-2)7-11-6-8/h5-7H,3-4H2,1-2H3
• InChIKey: VTTGCKBXEWCPPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-(2-methyl-1,3-dioxolan-2-yl)pyridine
• IUPAC Traditional name: 3-methoxy-5-(2-methyl-1,3-dioxolan-2-yl)pyridine
• Synonyms: 3-Methoxy-5-(2-methyl-1,3-dioxolan-2-yl)pyridine; 3-Methoxy-5-(2-methyl-1,3-dioxolan-2-yl)pyridine

Database IDs

• CAS Number: 1072933-64-2
• MDL Number: MFCD11857624
• PubChem SID: 160995785
• PubChem CID: 45361752

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.81328094
• LogD (pH = 7.4): 0.8289153
• Log P: 0.8291192
• Molar Refractivity: 50.7653 cm^3
• Polarizability: 19.984867 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H13NO3

DETAILS

Sigma Aldrich - ADE000482

Other Notes
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