(5-chloro-2-methoxypyridin-3-yl)methanol

• ChemBase ID: 54539
• Molecular Formular: C7H8ClNO2
• Molecular Mass: 173.59692
• Monoisotopic Mass: 173.02435618
• SMILES: c1(cnc(c(c1)CO)OC)Cl
• Canonical SMILES: COc1ncc(cc1CO)Cl
• InChI: InChI=1S/C7H8ClNO2/c1-11-7-5(4-10)2-6(8)3-9-7/h2-3,10H,4H2,1H3
• InChIKey: VZCJHBHRJBFNBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2-methoxypyridin-3-yl)methanol
• IUPAC Traditional name: (5-chloro-2-methoxypyridin-3-yl)methanol
• Synonyms: (5-Chloro-2-methoxypyridin-3-yl)methanol; (5-Chloro-2-methoxypyridin-3-yl)methanol

Database IDs

• CAS Number: 351410-46-3
• MDL Number: MFCD11977235
• PubChem SID: 162059302
• PubChem CID: 22678389

CALCULATED PROPERTIES

• Acid pKa: 14.235601
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.029049
• LogD (pH = 7.4): 1.0290544
• Log P: 1.0290545
• Molar Refractivity: 42.2985 cm^3
• Polarizability: 16.350538 Å^3
• Polar Surface Area: 42.35 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): C7H8ClNO2

DETAILS

Sigma Aldrich - ADE000185

Other Notes
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