2-chloro-N-(4-methoxyphenyl)pyridine-3-carboxamide

• ChemBase ID: 50028
• Molecular Formular: C13H11ClN2O2
• Molecular Mass: 262.69164
• Monoisotopic Mass: 262.05090528
• SMILES: C(=O)(c1c(nccc1)Cl)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C13H11ClN2O2/c1-18-10-6-4-9(5-7-10)16-13(17)11-3-2-8-15-12(11)14/h2-8H,1H3,(H,16,17)
• InChIKey: NGPGZYZITIPWRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-methoxyphenyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-(4-methoxyphenyl)pyridine-3-carboxamide
• Synonyms: 2-Chloro-N-(4-methoxyphenyl)pyridine-3-carboxamide; 2-Chloro-N-(4-methoxyphenyl)nicotinamide; 2-Chloro-N-(4-methoxyphenyl)nicotinamide; 2-氯-N-(4-甲氧基苯基)烟碱

Database IDs

• CAS Number: 56149-30-5
• MDL Number: MFCD00665154
• PubChem SID: 162054791
• PubChem CID: 840301

CALCULATED PROPERTIES

• Acid pKa: 12.293174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5140076
• LogD (pH = 7.4): 2.5140035
• Log P: 2.5140088
• Molar Refractivity: 71.7639 cm^3
• Polarizability: 26.522448 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-118°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: US4587666
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%