6-chloro-[1,2,3,4]tetrazolo[1,5-b]pyridazine

• ChemBase ID: 124536
• Molecular Formular: C4H2ClN5
• Molecular Mass: 155.54518
• Monoisotopic Mass: 154.99987277
• SMILES: n12c(nnn1)ccc(n2)Cl
• Canonical SMILES: Clc1ccc2n(n1)nnn2
• InChI: InChI=1S/C4H2ClN5/c5-3-1-2-4-6-8-9-10(4)7-3/h1-2H
• InChIKey: RRBQGBYFXZPPAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-[1,2,3,4]tetrazolo[1,5-b]pyridazine
• IUPAC Traditional name: 6-chloro-[1,2,3,4]tetrazolo[1,5-b]pyridazine
• Synonyms: 6-chlorotetrazolo[1,5-b]pyridazine

Database IDs

• CAS Number: 21413-15-0
• MDL Number: MFCD00462761
• PubChem SID: 162218889
• PubChem CID: 302231

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8514543
• LogD (pH = 7.4): 0.8514543
• Log P: 0.8514543
• Molar Refractivity: 48.9455 cm^3
• Polarizability: 12.781427 Å^3
• Polar Surface Area: 55.97 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.196

Product Information

• Purity: 95%