6-chloro-N-cyclopentylpyridazin-3-amine

• ChemBase ID: 57270
• Molecular Formular: C9H12ClN3
• Molecular Mass: 197.66468
• Monoisotopic Mass: 197.07197508
• SMILES: n1nc(Cl)ccc1NC1CCCC1
• Canonical SMILES: Clc1ccc(nn1)NC1CCCC1
• InChI: InChI=1S/C9H12ClN3/c10-8-5-6-9(13-12-8)11-7-3-1-2-4-7/h5-7H,1-4H2,(H,11,13)
• InChIKey: GDMKOENPKYHMGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-cyclopentylpyridazin-3-amine
• IUPAC Traditional name: 6-chloro-N-cyclopentylpyridazin-3-amine
• Synonyms: 6-chloro-N-cyclopentyl-3-pyridazinamine; 6-Chloro-N-cyclopentylpyridazin-3-amine

Database IDs

• CAS Number: 604754-56-5
• MDL Number: MFCD03825788
• PubChem SID: 162062033
• PubChem CID: 3221057

CALCULATED PROPERTIES

• Acid pKa: 18.19889
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.021682
• LogD (pH = 7.4): 2.0219593
• Log P: 2.021963
• Molar Refractivity: 56.551 cm^3
• Polarizability: 20.117302 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false