benzyl 6-hydroxypyridine-3-carboxylate

• ChemBase ID: 295746
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1ccc(cc1)COC(=O)c1ccc(nc1)O
• Canonical SMILES: Oc1ccc(cn1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H11NO3/c15-12-7-6-11(8-14-12)13(16)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,14,15)
• InChIKey: HGBIRINXNOIQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 6-hydroxypyridine-3-carboxylate
• IUPAC Traditional name: benzyl 6-hydroxypyridine-3-carboxylate
• Synonyms: Benzyl 6-hydroxypyridine-3-carboxylate; 6-Hydroxynicotinic acid benzyl ester; Benzyl 6-hydroxynicotinate; 苄基 6-羟基烟酰胺

Database IDs

• CAS Number: 191157-01-4
• MDL Number: MFCD02683072
• PubChem SID: 180681277
• PubChem CID: 7023014

CALCULATED PROPERTIES

• Acid pKa: 10.320867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.774405
• LogD (pH = 7.4): 2.7739017
• Log P: 2.7744157
• Molar Refractivity: 62.8334 cm^3
• Polarizability: 24.052397 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-181°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%