3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propan-1-ol

• ChemBase ID: 272448
• Molecular Formular: C10H12N4O
• Molecular Mass: 204.22848
• Monoisotopic Mass: 204.10111102
• SMILES: n1c(nnn1CCCO)c1ccccc1
• Canonical SMILES: OCCCn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C10H12N4O/c15-8-4-7-14-12-10(11-13-14)9-5-2-1-3-6-9/h1-3,5-6,15H,4,7-8H2
• InChIKey: CFQXGCCAFGRFDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propan-1-ol
• IUPAC Traditional name: 3-(5-phenyl-1,2,3,4-tetrazol-2-yl)propan-1-ol
• Synonyms: 3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propan-1-ol

Database IDs

• MDL Number: MFCD12179149
• PubChem SID: 164328358
• PubChem CID: 43392873

CALCULATED PROPERTIES

• Acid pKa: 15.916819
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5693135
• LogD (pH = 7.4): 1.5693135
• Log P: 1.5693135
• Molar Refractivity: 79.7939 cm^3
• Polarizability: 21.724133 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.246

Product Information

• Purity: 95%