2-chloro-N,N-dipropylpyridine-4-carboxamide

• ChemBase ID: 299785
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: CCCN(CCC)C(=O)c1ccnc(c1)Cl
• Canonical SMILES: CCCN(C(=O)c1ccnc(c1)Cl)CCC
• InChI: InChI=1S/C12H17ClN2O/c1-3-7-15(8-4-2)12(16)10-5-6-14-11(13)9-10/h5-6,9H,3-4,7-8H2,1-2H3
• InChIKey: XJTAJPXZSQYWFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N,N-dipropylpyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N,N-dipropylpyridine-4-carboxamide
• Synonyms: 2-Chloro-N,N-di-n-propylisonicotinamide; 2-Chloro-N,N-di-n-propylpyridine-4-carboxamide

Database IDs

• CAS Number: 869530-13-2
• MDL Number: MFCD11128626
• PubChem SID: 180685316
• PubChem CID: 28376001

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.636448
• LogD (pH = 7.4): 2.6364484
• Log P: 2.6364484
• Molar Refractivity: 67.1842 cm^3
• Polarizability: 25.252958 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-62
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%