2-chloro-N-[2-(diethylamino)ethyl]pyridine-4-carboxamide

• ChemBase ID: 299448
• Molecular Formular: C12H18ClN3O
• Molecular Mass: 255.74382
• Monoisotopic Mass: 255.11383989
• SMILES: CCN(CC)CCNC(=O)c1ccnc(c1)Cl
• Canonical SMILES: CCN(CCNC(=O)c1ccnc(c1)Cl)CC
• InChI: InChI=1S/C12H18ClN3O/c1-3-16(4-2)8-7-15-12(17)10-5-6-14-11(13)9-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,17)
• InChIKey: HPWOVMQORBWHSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(diethylamino)ethyl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-[2-(diethylamino)ethyl]pyridine-4-carboxamide
• Synonyms: 2-Chloro-N-[2-(diethylamino)ethyl]isonicotinamide; 2-Chloro-N-[2-(diethylamino)ethyl]pyridine-4-carboxamide

Database IDs

• CAS Number: 1019383-26-6
• MDL Number: MFCD11128625
• PubChem SID: 180684979
• PubChem CID: 28375998

CALCULATED PROPERTIES

• Acid pKa: 13.795321
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8350618
• LogD (pH = 7.4): -0.26172078
• Log P: 1.3863721
• Molar Refractivity: 71.2586 cm^3
• Polarizability: 26.782257 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• 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%