N,N-diethylpyridine-3-carboxamide

• ChemBase ID: 102652
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: CCN(CC)C(=O)c1cnccc1
• Canonical SMILES: CCN(C(=O)c1cccnc1)CC
• InChI: InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3
• InChIKey: NCYVXEGFNDZQCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethylpyridine-3-carboxamide
• IUPAC Traditional name: corvin
• Synonyms: Nicotinic acid antagonist; N,N-Diethylnicotinamide; NICOTINIC ACID DIETHYLAMIDE; N,N-DIETHYLNICOTINAMIDE; Nicethamidum; ‘Nikethamide’; Nicotinic acid diethylamide; N,N-Diethylnicotinamide; Nikethamide; 尼可刹米; `尼可刹米'; 烟酸二乙胺; N,N-二乙基烟酰胺

Database IDs

• CAS Number: 59-26-7
• EC Number: 200-418-5
• MDL Number: MFCD00006386
• Beilstein Number: 5743
• PubChem SID: 24894117; 24886396; 24886395; 162089965
• PubChem CID: 5497
• ATC CODE: R07AB02
• Chemspider ID: 5296
• KEGG ID: D07408
• Unique Ingredient Identifier: 368IVD6M32
• Wikipedia Title: Nikethamide

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.76223314
• LogD (pH = 7.4): 0.767119
• Log P: 0.7671817
• Molar Refractivity: 52.2701 cm^3
• Polarizability: 19.626793 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23 °C(lit.); 24°C
• Boiling Point: 296-300 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.06 g/ml; 1.06 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.524(lit.); n20/D 1.527

Safety Information

• RTECS: QS4375000
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38; R:36/37/38
• Safety Statements: 26-45; S:20-25-26-37/39
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2811 6.1/PG 3

Pharmacology Properties

• Half Life: 0.5 h

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: Ph Eur; purum
• Impurities: ≤0.5% water
• Pharmacopeia: testing & handling conforms to Pharmacopeia
• Empirical Formula (Hill Notation): C10H14N2O

DETAILS

MP Biomedicals - 05211498

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02102445

1 ml = approx. 1.06 g

Sigma Aldrich - D98807

Packaging
25, 100, 500 g in glass bottle