1-(6-chloropyridazin-3-yl)piperidin-4-amine

• ChemBase ID: 34236
• Molecular Formular: C9H13ClN4
• Molecular Mass: 212.67932
• Monoisotopic Mass: 212.08287412
• SMILES: n1c(ccc(n1)Cl)N1CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C9H13ClN4/c10-8-1-2-9(13-12-8)14-5-3-7(11)4-6-14/h1-2,7H,3-6,11H2
• InChIKey: GKPCMZDULZMSTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridazin-3-yl)piperidin-4-amine
• IUPAC Traditional name: 1-(6-chloropyridazin-3-yl)piperidin-4-amine
• Synonyms: 1-(6-Chloropyridazin-3-yl)piperidin-4-amine; 1-(6-chloro-3-pyridazinyl)-4-piperidinamine

Database IDs

• CAS Number: 100241-10-9
• MDL Number: MFCD07365287
• PubChem SID: 160997543
• PubChem CID: 6416423

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5059512
• LogD (pH = 7.4): -1.9715453
• Log P: 0.5137045
• Molar Refractivity: 59.7544 cm^3
• Polarizability: 21.646479 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false