2-(piperazin-1-yl)pyridine-3-carboxamide

• ChemBase ID: 265571
• Molecular Formular: C10H14N4O
• Molecular Mass: 206.24436
• Monoisotopic Mass: 206.11676109
• SMILES: c1(c(C(=O)N)cccn1)N1CCNCC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCNCC1
• InChI: InChI=1S/C10H14N4O/c11-9(15)8-2-1-3-13-10(8)14-6-4-12-5-7-14/h1-3,12H,4-7H2,(H2,11,15)
• InChIKey: RYNARQDUUQTTFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-(piperazin-1-yl)pyridine-3-carboxamide
• Synonyms: 2-(piperazin-1-yl)pyridine-3-carboxamide; 2-(1-piperazinyl)nicotinamide; 2-(piperazin-1-yl)nicotinamide; 2-(1-Piperazino)nicotinamide; 2-(1-Piperazinyl)pyridine-3-carboxamide; 2-(1-Piperazinyl)nicotinamide; 2-(1-哌嗪基)烟碱

Database IDs

• CAS Number: 87394-64-7
• MDL Number: MFCD08061093
• PubChem SID: 164321481
• PubChem CID: 16785637

CALCULATED PROPERTIES

• Acid pKa: 13.743005
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1658099
• LogD (pH = 7.4): -1.5727282
• Log P: -0.2272133
• Molar Refractivity: 58.477 cm^3
• Polarizability: 21.580397 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): -0.795

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 95%; 98%