methyl 3-hydroxypyridine-4-carboxylate

• ChemBase ID: 41364
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(C(=O)OC)c(O)cncc1
• Canonical SMILES: COC(=O)c1ccncc1O
• InChI: InChI=1S/C7H7NO3/c1-11-7(10)5-2-3-8-4-6(5)9/h2-4,9H,1H3
• InChIKey: OJRUFSZEJPZKQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxypyridine-4-carboxylate
• IUPAC Traditional name: methyl 3-hydroxypyridine-4-carboxylate
• Synonyms: methyl 3-hydroxypyridine-4-carboxylate; Methyl 3-hydroxypyridine-4-carboxylate; 4-(Ethoxycarbonyl)-3-hydroxypyridine; Methyl 3-hydroxyisonicotinate

Database IDs

• CAS Number: 10128-72-0
• MDL Number: MFCD00661299
• PubChem SID: 162046127
• PubChem CID: 12414071

CALCULATED PROPERTIES

• Acid pKa: 8.936418
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.097462
• LogD (pH = 7.4): 1.0925181
• Log P: 1.1054851
• Molar Refractivity: 37.9073 cm^3
• Polarizability: 14.52131 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C; 74 - 76 °C; 74-76°C
• Hydrophobicity(logP): 1.486

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%; 97%