(2H4)pyridine-2-carboxylic acid

• ChemBase ID: 134913
• Molecular Formular: C6H5NO2
• Molecular Mass: 123.1094
• Monoisotopic Mass: 123.03202841
• SMILES: c1ccnc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccn1
• InChI: InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
• InChIKey: SIOXPEMLGUPBBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄)pyridine-2-carboxylic acid
• IUPAC Traditional name: (^2H₄)pyridine-2-carboxylic acid
• Synonyms: 2-Pyridine-d4-carboxylic acid; 2-Picolinic-d4 acid; 2-吡啶甲酸-d4; 皮考林酸-d4

Database IDs

• CAS Number: 284487-61-2
• MDL Number: MFCD00145121
• PubChem SID: 162229189
• PubChem CID: 71308975

CALCULATED PROPERTIES

• Acid pKa: 0.99192774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.95603275
• LogD (pH = 7.4): -2.3328586
• Log P: -0.6724588
• Molar Refractivity: 30.7853 cm^3
• Polarizability: 11.822332 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-142 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 127.06 by atom % calculation
• Empirical Formula (Hill Notation): C6D4HNO2

DETAILS

Sigma Aldrich - 615757

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.