6-chloro-N-cyclohexylpyridazin-3-amine

• ChemBase ID: 75645
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: n1nc(ccc1NC1CCCCC1)Cl
• Canonical SMILES: Clc1ccc(nn1)NC1CCCCC1
• InChI: InChI=1S/C10H14ClN3/c11-9-6-7-10(14-13-9)12-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,12,14)
• InChIKey: PMMCLFWZCPFXAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-cyclohexylpyridazin-3-amine
• IUPAC Traditional name: 6-chloro-N-cyclohexylpyridazin-3-amine
• Synonyms: 6-chloro-N-cyclohexylpyridazin-3-amine; 6-Chloro-N-cyclohexylpyridazin-3-amine; 3-Chloro-6-(cyclohexylamino)pyridazine

Database IDs

• CAS Number: 1014-77-3
• MDL Number: MFCD00968568
• PubChem SID: 162040563
• PubChem CID: 3221059

CALCULATED PROPERTIES

• Acid pKa: 18.198893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4662507
• LogD (pH = 7.4): 2.466528
• Log P: 2.4665315
• Molar Refractivity: 61.152 cm^3
• Polarizability: 21.952045 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-165°C

Safety Information

• Storage Warning: Irritant/Keep Cold