6-chloropyridine-3-carboxamide

• ChemBase ID: 84521
• Molecular Formular: C6H5ClN2O
• Molecular Mass: 156.5697
• Monoisotopic Mass: 156.00904047
• SMILES: n1cc(ccc1Cl)C(=O)N
• Canonical SMILES: Clc1ccc(cn1)C(=O)N
• InChI: InChI=1S/C6H5ClN2O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,8,10)
• InChIKey: ZIJAZUBWHAZHPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyridine-3-carboxamide
• IUPAC Traditional name: 6-chloropyridine-3-carboxamide
• Synonyms: 3-Carbamoyl-6-chloropyridine; 6-Chloropyridine-3-carboxamide; 6-Chloronicotinamide; 6-Chloronicotinamide; 6-Chloropyridine-3-carboxamide; 6-氯烟酰胺

Database IDs

• CAS Number: 6271-78-9
• EC Number: 228-456-8
• MDL Number: MFCD00006242
• Beilstein Number: 116043
• PubChem SID: 162071637; 24892807
• PubChem CID: 80456

CALCULATED PROPERTIES

• Acid pKa: 13.315423
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43043476
• LogD (pH = 7.4): 0.430436
• Log P: 0.43043554
• Molar Refractivity: 38.8456 cm^3
• Polarizability: 14.274225 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C; 210-212 °C(lit.); 214-215°C; 214-216°C
• Hydrophobicity(logP): 0.575

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H5ClN2O

DETAILS

MP Biomedicals - 05212228

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C58002

Packaging
1, 10 g in glass bottle