N-methylpyridine-3-carboxamide

• ChemBase ID: 104346
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: CNC(=O)c1cccnc1
• Canonical SMILES: CNC(=O)c1cccnc1
• InChI: InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
• InChIKey: ZYVXHFWBYUDDBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-methylnicotinamide; N'methylnicotinamide
• Synonyms: N-Methylnicotinamide; N'-METHYLNICOTINAMIDE; N-METHYLNICOTINAMIDE; N-Methylnicotinamide; N-Methylniacinamide; Nicotinyl methylamide; N-甲基烟酰胺

Database IDs

• CAS Number: 114-33-0
• EC Number: 204-046-4
• MDL Number: MFCD00006384
• PubChem SID: 162091726
• PubChem CID: 64950
• ATC CODE: A05AB01
• Wikipedia Title: Nicotinyl_methylamide

CALCULATED PROPERTIES

• Acid pKa: 13.74977
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.17523684
• LogD (pH = 7.4): -0.17017543
• Log P: -0.17011026
• Molar Refractivity: 37.8762 cm^3
• Polarizability: 14.111612 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-105 °C(lit.); 102-105°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• 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: 97%; 98%
• Empirical Formula (Hill Notation): C7H8N2O

DETAILS

MP Biomedicals - 02155606

Purity: 97% White to light yellow

MP Biomedicals - 05216059

MP Biomedicals Rare Chemical collection