methyl 2-chloro-6-(hydroxymethyl)pyridine-4-carboxylate

• ChemBase ID: 297167
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 201.60702
• Monoisotopic Mass: 201.0192708
• SMILES: COC(=O)c1cc(nc(c1)Cl)CO
• Canonical SMILES: COC(=O)c1cc(CO)nc(c1)Cl
• InChI: InChI=1S/C8H8ClNO3/c1-13-8(12)5-2-6(4-11)10-7(9)3-5/h2-3,11H,4H2,1H3
• InChIKey: GCMCNQRECLJHAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-6-(hydroxymethyl)pyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-chloro-6-(hydroxymethyl)pyridine-4-carboxylate
• Synonyms: 2-Chloro-6-methoxypyridine-4-carboxylic acid methyl ester; Methyl 2-chloro-6-methoxyisonicotinate; Methyl 2-chloro-6-methoxypyridine-4-carboxylate; 2-氯-6-甲氧基吡啶-4-羧酸甲酯

Database IDs

• CAS Number: 42521-10-8
• MDL Number: MFCD00173929
• PubChem SID: 180682698
• PubChem CID: 73995155

CALCULATED PROPERTIES

• Acid pKa: 13.9858265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8973941
• LogD (pH = 7.4): 0.89739424
• Log P: 0.89739436
• Molar Refractivity: 48.0862 cm^3
• Polarizability: 18.359186 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-105°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: 98%