N-(2-aminoethyl)-6-chloropyridazine-3-carboxamide hydrochloride

• ChemBase ID: 285943
• Molecular Formular: C7H10Cl2N4O
• Molecular Mass: 237.0865
• Monoisotopic Mass: 236.02316632
• SMILES: c1(nnc(cc1)Cl)C(=O)NCCN.Cl
• Canonical SMILES: NCCNC(=O)c1ccc(nn1)Cl.Cl
• InChI: InChI=1S/C7H9ClN4O.ClH/c8-6-2-1-5(11-12-6)7(13)10-4-3-9;/h1-2H,3-4,9H2,(H,10,13);1H
• InChIKey: YAFFTHJZZPDWQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-6-chloropyridazine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-6-chloropyridazine-3-carboxamide hydrochloride
• Synonyms: N-(2-aminoethyl)-6-chloropyridazine-3-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD21602673
• PubChem SID: 180671474
• PubChem CID: 73994789

CALCULATED PROPERTIES

• Acid pKa: 13.589211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.678525
• LogD (pH = 7.4): -2.4845488
• Log P: -0.73679185
• Molar Refractivity: 51.1834 cm^3
• Polarizability: 18.642418 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): -0.465

Product Information

• Purity: 95%