8-chloro-[1,2,3,4]tetrazolo[1,5-a]pyrazine

• ChemBase ID: 285486
• Molecular Formular: C4H2ClN5
• Molecular Mass: 155.54518
• Monoisotopic Mass: 154.99987277
• SMILES: c12n(nnn1)ccnc2Cl
• Canonical SMILES: Clc1nccn2c1nnn2
• InChI: InChI=1S/C4H2ClN5/c5-3-4-7-8-9-10(4)2-1-6-3/h1-2H
• InChIKey: OAPDEASJMBJHRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-[1,2,3,4]tetrazolo[1,5-a]pyrazine
• IUPAC Traditional name: 8-chloro-[1,2,3,4]tetrazolo[1,5-a]pyrazine
• Synonyms: 4-chloro-[1,2,3,4]tetrazolo[1,5-a]pyrazine

Database IDs

• MDL Number: MFCD09909755
• PubChem SID: 180671017
• PubChem CID: 12693190

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.409482
• LogD (pH = 7.4): 0.409482
• Log P: 0.409482
• Molar Refractivity: 47.86 cm^3
• Polarizability: 12.807113 Å^3
• Polar Surface Area: 55.97 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.197

Product Information

• Purity: 95%