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

• ChemBase ID: 90587
• Molecular Formular: C5H3ClN4
• Molecular Mass: 154.55712
• Monoisotopic Mass: 154.0046238
• SMILES: n12c(nnn1)c(ccc2)Cl
• Canonical SMILES: Clc1cccn2c1nnn2
• InChI: InChI=1S/C5H3ClN4/c6-4-2-1-3-10-5(4)7-8-9-10/h1-3H
• InChIKey: WGGNMQVGYLFOLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-[1,2,3,4]tetrazolo[1,5-a]pyridine
• IUPAC Traditional name: 8-chloro-[1,2,3,4]tetrazolo[1,5-a]pyridine
• Synonyms: 8-Chlorotetrazolo[1,5-a]pyridine 98%

Database IDs

• CAS Number: 40971-88-8
• MDL Number: MFCD00490111
• PubChem SID: 162077382
• PubChem CID: 341975

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4069772
• LogD (pH = 7.4): 1.4069773
• Log P: 1.4069773
• Molar Refractivity: 48.9556 cm^3
• Polarizability: 13.546778 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-200°C

Safety Information

• Storage Warning: Irritant/Keep Cold