4-(1H-1,2,3,4-tetrazol-5-ylmethoxy)benzoic acid

• ChemBase ID: 117698
• Molecular Formular: C9H8N4O3
• Molecular Mass: 220.18482
• Monoisotopic Mass: 220.05964014
• SMILES: n1nc([nH]n1)COc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)OCc1nnn[nH]1
• InChI: InChI=1S/C9H8N4O3/c14-9(15)6-1-3-7(4-2-6)16-5-8-10-12-13-11-8/h1-4H,5H2,(H,14,15)(H,10,11,12,13)
• InChIKey: DJUCOBREGDVEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,3,4-tetrazol-5-ylmethoxy)benzoic acid
• IUPAC Traditional name: 4-(1H-1,2,3,4-tetrazol-5-ylmethoxy)benzoic acid
• Synonyms: 4-(1H-tetrazol-5-ylmethoxy)benzoic acid; 4-((1H-tetrazol-5-yl)methoxy)benzoic acid

Database IDs

• MDL Number: MFCD14703859
• PubChem SID: 162090063
• PubChem CID: 45496685

CALCULATED PROPERTIES

• Acid pKa: 3.7199063
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9951192
• LogD (pH = 7.4): -4.00497
• Log P: 0.52658683
• Molar Refractivity: 55.9776 cm^3
• Polarizability: 19.970243 Å^3
• Polar Surface Area: 100.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.733

Product Information

• Purity: 95+%