6-(thiophen-3-yl)pyridazin-3-amine

• ChemBase ID: 77541
• Molecular Formular: C8H7N3S
• Molecular Mass: 177.22628
• Monoisotopic Mass: 177.03606824
• SMILES: n1nc(ccc1c1cscc1)N
• Canonical SMILES: Nc1ccc(nn1)c1cscc1
• InChI: InChI=1S/C8H7N3S/c9-8-2-1-7(10-11-8)6-3-4-12-5-6/h1-5H,(H2,9,11)
• InChIKey: ZVCNZVHKKQNZRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(thiophen-3-yl)pyridazin-3-amine
• IUPAC Traditional name: 6-(thiophen-3-yl)pyridazin-3-amine
• Synonyms: 6-(Thien-3-yl)pyridazin-3-amine; 3-(6-Aminopyridazin-3-yl)thiophene; 3-Amino-6-(thien-3-yl)pyridazine

Database IDs

• CAS Number: 105538-02-1
• MDL Number: MFCD06801354
• PubChem SID: 162042413
• PubChem CID: 13735349

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3448154
• LogD (pH = 7.4): 1.3547249
• Log P: 1.3548527
• Molar Refractivity: 50.6483 cm^3
• Polarizability: 19.28731 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-168°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold