6-chloro-N-(thiophen-2-ylmethyl)pyridazin-3-amine

• ChemBase ID: 114287
• Molecular Formular: C9H8ClN3S
• Molecular Mass: 225.69792
• Monoisotopic Mass: 225.01274595
• SMILES: n1nc(Cl)ccc1NCc1sccc1
• Canonical SMILES: Clc1ccc(nn1)NCc1cccs1
• InChI: InChI=1S/C9H8ClN3S/c10-8-3-4-9(13-12-8)11-6-7-2-1-5-14-7/h1-5H,6H2,(H,11,13)
• InChIKey: NIIAOAYNCUNSDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(thiophen-2-ylmethyl)pyridazin-3-amine
• IUPAC Traditional name: 6-chloro-N-(thiophen-2-ylmethyl)pyridazin-3-amine
• Synonyms: 6-chloro-{N}-(2-thienylmethyl)pyridazin-3-amine

Database IDs

• MDL Number: MFCD11650043
• PubChem SID: 162099147
• PubChem CID: 33676308

CALCULATED PROPERTIES

• Acid pKa: 16.764034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3043492
• LogD (pH = 7.4): 2.3046122
• Log P: 2.3046155
• Molar Refractivity: 61.6403 cm^3
• Polarizability: 21.754042 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.929

Product Information

• Purity: 95+%