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

• ChemBase ID: 307291
• Molecular Formular: C3H6N4O
• Molecular Mass: 114.10594
• Monoisotopic Mass: 114.05416083
• SMILES: n1n[nH]c(n1)CCO
• Canonical SMILES: OCCc1nnn[nH]1
• InChI: InChI=1S/C3H6N4O/c8-2-1-3-4-6-7-5-3/h8H,1-2H2,(H,4,5,6,7)
• InChIKey: HVKDTPAQOXWHHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-ol; 2-(2H-1,2,3,4-tetrazol-5-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1H-1,2,3,4-tetrazol-5-yl)ethanol; 2-(2H-1,2,3,4-tetrazol-5-yl)ethanol
• Synonyms: 2-(1H-tetrazol-5-yl)ethanol; 2-(2H-TETRAZOL-5-YL)-ETHANOL

Database IDs

• CAS Number: 17587-08-5
• MDL Number: MFCD03856019

CALCULATED PROPERTIES

• Acid pKa: 7.2981315
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.50905603
• LogD (pH = 7.4): -0.84216356
• Log P: -0.502392
• Molar Refractivity: 29.0351 cm^3
• Polarizability: 9.758688 Å^3
• Polar Surface Area: 74.69 Å^2

PROPERTIES

Product Information

• Purity: 98%