N-[2-(4-chlorophenyl)ethyl]-6-methylpyridazin-3-amine

• ChemBase ID: 245495
• Molecular Formular: C13H14ClN3
• Molecular Mass: 247.72336
• Monoisotopic Mass: 247.08762514
• SMILES: n1nc(ccc1NCCc1ccc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cc1)CCNc1ccc(nn1)C
• InChI: InChI=1S/C13H14ClN3/c1-10-2-7-13(17-16-10)15-9-8-11-3-5-12(14)6-4-11/h2-7H,8-9H2,1H3,(H,15,17)
• InChIKey: XGYDSUYOCGCSRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)ethyl]-6-methylpyridazin-3-amine
• IUPAC Traditional name: N-[2-(4-chlorophenyl)ethyl]-6-methylpyridazin-3-amine
• Synonyms: N-[2-(4-chlorophenyl)ethyl]-6-methylpyridazin-3-amine

Database IDs

• MDL Number: MFCD13477469
• PubChem SID: 164301405
• PubChem CID: 61380541

CALCULATED PROPERTIES

• Acid pKa: 19.745064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5540733
• LogD (pH = 7.4): 2.5910952
• Log P: 2.5915883
• Molar Refractivity: 73.0356 cm^3
• Polarizability: 26.505253 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 3.684

Product Information

• Purity: 95%