methyl 5-hydroxypyridine-3-carboxylate

• ChemBase ID: 69846
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: C(=O)(c1cc(cnc1)O)OC
• Canonical SMILES: COC(=O)c1cncc(c1)O
• InChI: InChI=1S/C7H7NO3/c1-11-7(10)5-2-6(9)4-8-3-5/h2-4,9H,1H3
• InChIKey: KJJSHOHQQHACLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-hydroxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-hydroxypyridine-3-carboxylate
• Synonyms: methyl 5-hydroxypyridine-3-carboxylate; Methyl 5-hydroxynicotinate; Methyl 5-hydroxypyridine-3-carboxylate; Methyl 5-hydroxynicotinate 98%; 5-Hydroxy nicotinic acid methyl ester; Methyl 5-hydroxynicotinate; Methyl 5-hydroxy-3-pyridinecarboxylate; 5-羟基-3-吡啶羧酸甲酯; 甲基5-羟基烟酸酯; 5-羟基烟酸甲酯

Database IDs

• CAS Number: 30766-22-4
• MDL Number: MFCD00191521
• PubChem SID: 162035571
• PubChem CID: 354317

CALCULATED PROPERTIES

• Acid pKa: 8.305666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45203555
• LogD (pH = 7.4): 0.40569305
• Log P: 0.45548505
• Molar Refractivity: 37.9073 cm^3
• Polarizability: 14.51942 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C; 195-197°C
• Hydrophobicity(logP): 1.136

Safety Information

• Storage Warning: IRRITANT; Irritant/Corrosive/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96.5% (HPLC); 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H7NO3

DETAILS

Sigma Aldrich - 689246

Packaging
1 g in poly tube
5 g in poly bottle