1-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-ol

• ChemBase ID: 254546
• Molecular Formular: C9H10N4O
• Molecular Mass: 190.2019
• Monoisotopic Mass: 190.08546096
• SMILES: n1(nnnc1)c1cc(C(O)C)ccc1
• Canonical SMILES: CC(c1cccc(c1)n1cnnn1)O
• InChI: InChI=1S/C9H10N4O/c1-7(14)8-3-2-4-9(5-8)13-6-10-11-12-13/h2-7,14H,1H3
• InChIKey: XLTLXQOIFUIVTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-ol
• IUPAC Traditional name: 1-[3-(1,2,3,4-tetrazol-1-yl)phenyl]ethanol
• Synonyms: 1-[3-(1H-tetrazol-1-yl)phenyl]ethanol

Database IDs

• MDL Number: MFCD08443017
• PubChem SID: 164310456
• PubChem CID: 16769788

CALCULATED PROPERTIES

• Acid pKa: 14.777557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.65989536
• LogD (pH = 7.4): 0.6598954
• Log P: 0.6598954
• Molar Refractivity: 54.2276 cm^3
• Polarizability: 19.95792 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.353

Product Information

• Purity: 95%