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

• ChemBase ID: 279606
• Molecular Formular: C11H8N4O
• Molecular Mass: 212.20742
• Monoisotopic Mass: 212.0698109
• SMILES: n1(nnnc1)c1c2c(c(O)ccc2)ccc1
• Canonical SMILES: Oc1cccc2c1cccc2n1cnnn1
• InChI: InChI=1S/C11H8N4O/c16-11-6-2-3-8-9(11)4-1-5-10(8)15-7-12-13-14-15/h1-7,16H
• InChIKey: FYCYWZROLGBZMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444616
• PubChem SID: 164335516
• PubChem CID: 16228090

CALCULATED PROPERTIES

• Acid pKa: 9.546636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6965427
• LogD (pH = 7.4): 1.6935134
• Log P: 1.6965816
• Molar Refractivity: 61.424 cm^3
• Polarizability: 23.776447 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.225

Product Information

• Purity: 95%