pyridine-3-(15N)carboxamide

• ChemBase ID: 135268
• Molecular Formular: C6H6N2O
• Molecular Mass: 123.1180489
• Monoisotopic Mass: 123.04504772
• SMILES: c1cc(cnc1)C(=O)[15NH2]
• Canonical SMILES: [15NH2]C(=O)c1cccnc1
• InChI: InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)/i7+1
• InChIKey: DFPAKSUCGFBDDF-CDYZYAPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-3-(^1^5N)carboxamide
• IUPAC Traditional name: pyridine-3-(^1^5N)carboxamide
• Synonyms: 3-Pyridine(carboxamide-15N); Nicotinamide-(amide-15N); 3-吡啶(甲酰胺-15N); 烟酰胺-酰胺-15N

Database IDs

• CAS Number: 113950-01-9
• MDL Number: MFCD00190532
• PubChem SID: 162229543; 24881367
• PubChem CID: 16217434

CALCULATED PROPERTIES

• Acid pKa: 13.385762
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.39905858
• LogD (pH = 7.4): -0.39385277
• Log P: -0.3937863
• Molar Refractivity: 32.9795 cm^3
• Polarizability: 12.277602 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132 °C(lit.)
• Flash Point: 150 °C; 302 °F
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 123.10 by atom % calculation
• Empirical Formula (Hill Notation): C6H615NNO

DETAILS

Sigma Aldrich - 592021

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.