6-chloropyridazin-3-amine

• ChemBase ID: 64315
• Molecular Formular: C4H4ClN3
• Molecular Mass: 129.54766
• Monoisotopic Mass: 129.00937482
• SMILES: n1nc(Cl)ccc1N
• Canonical SMILES: Nc1ccc(nn1)Cl
• InChI: InChI=1S/C4H4ClN3/c5-3-1-2-4(6)8-7-3/h1-2H,(H2,6,8)
• InChIKey: DTXVKPOKPFWSFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyridazin-3-amine
• IUPAC Traditional name: 3-CL-6-pyridazinamine
• Synonyms: 3-Amino-6-chloropyridazine; 6-Chloro-pyridazin-3-ylamine; 6-Chloropyridazin-3-amine; 6-Chloropyridazin-3-ylamine; 6-chloropyridazin-3-amine; 3-Amino-6-chloropyridazine; 3-氨基-6-氯哒嗪

Database IDs

• CAS Number: 5469-69-2
• EC Number: 226-796-1
• MDL Number: MFCD00051506
• Beilstein Number: 110918
• PubChem SID: 162030054
• PubChem CID: 21643

CALCULATED PROPERTIES

• Acid pKa: 19.961945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36506864
• LogD (pH = 7.4): 0.36555073
• Log P: 0.36555687
• Molar Refractivity: 34.6444 cm^3
• Polarizability: 11.690287 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Brown Solid
• Melting Point: 216 - 218°C; 222-224°C; 226-228°C; ca 218°C dec.
• Hydrophobicity(logP): -0.227

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%; 99%