methyl 6-(hydroxymethyl)pyridine-3-carboxylate

• ChemBase ID: 23784
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(C(=O)OC)cnc(cc1)CO
• Canonical SMILES: COC(=O)c1ccc(nc1)CO
• InChI: InChI=1S/C8H9NO3/c1-12-8(11)6-2-3-7(5-10)9-4-6/h2-4,10H,5H2,1H3
• InChIKey: QVLONHSXRWCCAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(hydroxymethyl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(hydroxymethyl)pyridine-3-carboxylate
• Synonyms: 6-Hydroxymethyl-nicotinic acid methyl ester; methyl 6-(hydroxymethyl)pyridine-3-carboxylate; Methyl 6-(hydroxymethyl)nicotinate; 6-Hydroxymethyl-nicotinic acid methyl ester

Database IDs

• CAS Number: 56026-36-9
• MDL Number: MFCD00643821
• PubChem SID: 160987091
• PubChem CID: 789414

CALCULATED PROPERTIES

• Acid pKa: 14.086111
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07228873
• LogD (pH = 7.4): 0.07316125
• Log P: 0.07317247
• Molar Refractivity: 42.2201 cm^3
• Polarizability: 16.353058 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 77 °C
• Hydrophobicity(logP): 0.179

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H9NO3

DETAILS

Sigma Aldrich - ADE000411

Other Notes
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