(5-chloro-6-methoxypyridin-3-yl)methanol

• ChemBase ID: 54858
• Molecular Formular: C7H8ClNO2
• Molecular Mass: 173.59692
• Monoisotopic Mass: 173.02435618
• SMILES: n1c(c(cc(c1)CO)Cl)OC
• Canonical SMILES: COc1ncc(cc1Cl)CO
• InChI: InChI=1S/C7H8ClNO2/c1-11-7-6(8)2-5(4-10)3-9-7/h2-3,10H,4H2,1H3
• InChIKey: IRKOZGUDGGFSRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-6-methoxypyridin-3-yl)methanol
• IUPAC Traditional name: (5-chloro-6-methoxypyridin-3-yl)methanol
• Synonyms: (5-Chloro-6-methoxypyridin-3-yl)methanol; 3-Chloro-5-(hydroxymethyl)-2-methoxypyridine; (5-Chloro-6-methoxypyridin-3-yl)methanol; 5-Chloro-3-hydroxyMethyl-6-Methoxypyridine

Database IDs

• CAS Number: 132865-53-3
• MDL Number: MFCD04972396
• PubChem SID: 162059621
• PubChem CID: 14817551

CALCULATED PROPERTIES

• Acid pKa: 14.614349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0290442
• LogD (pH = 7.4): 1.0290544
• Log P: 1.0290545
• Molar Refractivity: 42.2985 cm^3
• Polarizability: 16.375357 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38 °C; 36-38°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%