4-(hydroxymethyl)pyridine-2-carboxylic acid

• ChemBase ID: 297085
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1cnc(cc1CO)C(=O)O
• Canonical SMILES: OCc1ccnc(c1)C(=O)O
• InChI: InChI=1S/C7H7NO3/c9-4-5-1-2-8-6(3-5)7(10)11/h1-3,9H,4H2,(H,10,11)
• InChIKey: QMLYYPGJXCVEHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-(hydroxymethyl)pyridine-2-carboxylic acid
• Synonyms: 4-(Hydroxymethyl)picolinic acid; 4-(Hydroxymethyl)pyridine-2-carboxylic acid; 4-(羟甲基)吡啶-2-羧酸

Database IDs

• CAS Number: 923169-37-3
• MDL Number: MFCD08447083
• PubChem SID: 180682616
• PubChem CID: 22645434

CALCULATED PROPERTIES

• Acid pKa: 0.9594603
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7436961
• LogD (pH = 7.4): -3.142111
• Log P: -1.4049507
• Molar Refractivity: 37.6012 cm^3
• Polarizability: 14.294322 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-185°C dec.

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: 95%