N-(2-aminoethyl)-6-chloropyridazin-3-amine hydrochloride

• ChemBase ID: 258500
• Molecular Formular: C6H10Cl2N4
• Molecular Mass: 209.0764
• Monoisotopic Mass: 208.0282517
• SMILES: n1nc(Cl)ccc1NCCN.Cl
• Canonical SMILES: NCCNc1ccc(nn1)Cl.Cl
• InChI: InChI=1S/C6H9ClN4.ClH/c7-5-1-2-6(11-10-5)9-4-3-8;/h1-2H,3-4,8H2,(H,9,11);1H
• InChIKey: UZLJAJCCSLSGPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-6-chloropyridazin-3-amine hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-6-chloropyridazin-3-amine hydrochloride
• Synonyms: N-(2-aminoethyl)-6-chloropyridazin-3-amine hydrochloride

Database IDs

• MDL Number: MFCD11857821
• PubChem SID: 164314410
• PubChem CID: 43810776

CALCULATED PROPERTIES

• Acid pKa: 18.224493
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.128311
• LogD (pH = 7.4): -2.2857234
• Log P: -0.12972286
• Molar Refractivity: 48.0876 cm^3
• Polarizability: 16.867596 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 0.33

Product Information

• Purity: 95%