5-(3-phenylpropyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 235488
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1n[nH]c(n1)CCCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCCc1nnn[nH]1
• InChI: InChI=1S/C10H12N4/c1-2-5-9(6-3-1)7-4-8-10-11-13-14-12-10/h1-3,5-6H,4,7-8H2,(H,11,12,13,14)
• InChIKey: KWQGGCDOCUJFBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11156005
• PubChem SID: 164291398
• PubChem CID: 223458

CALCULATED PROPERTIES

• Acid pKa: 5.074201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5388484
• LogD (pH = 7.4): 0.53849065
• Log P: 2.0755775
• Molar Refractivity: 56.6832 cm^3
• Polarizability: 20.35367 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.282

Product Information

• Purity: 95%