5-(chloromethyl)-1-cyclopropyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 254487
• Molecular Formular: C5H7ClN4
• Molecular Mass: 158.58888
• Monoisotopic Mass: 158.03592392
• SMILES: n1(c(nnn1)CCl)C1CC1
• Canonical SMILES: ClCc1nnnn1C1CC1
• InChI: InChI=1S/C5H7ClN4/c6-3-5-7-8-9-10(5)4-1-2-4/h4H,1-3H2
• InChIKey: SISADQGRGZBXLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1-cyclopropyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(chloromethyl)-1-cyclopropyl-1,2,3,4-tetrazole
• Synonyms: 5-(chloromethyl)-1-cyclopropyl-1H-tetrazole

Database IDs

• MDL Number: MFCD09802201
• PubChem SID: 164310397
• PubChem CID: 25524499

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.47868475
• LogD (pH = 7.4): 0.47868478
• Log P: 0.47868478
• Molar Refractivity: 49.9397 cm^3
• Polarizability: 13.911189 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.409

Product Information

• Purity: 95%