2-{[1-(2-ethoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}acetic acid

• ChemBase ID: 237447
• Molecular Formular: C11H12N4O3S
• Molecular Mass: 280.30298
• Monoisotopic Mass: 280.06301126
• SMILES: n1(c(nnn1)SCC(=O)O)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1n1nnnc1SCC(=O)O
• InChI: InChI=1S/C11H12N4O3S/c1-2-18-9-6-4-3-5-8(9)15-11(12-13-14-15)19-7-10(16)17/h3-6H,2,7H2,1H3,(H,16,17)
• InChIKey: PMSIUZJIDLHYNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2-ethoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[1-(2-ethoxyphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl}acetic acid
• Synonyms: {[1-(2-ethoxyphenyl)-1H-tetrazol-5-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD04035349
• PubChem SID: 164293357
• PubChem CID: 1132799

CALCULATED PROPERTIES

• Acid pKa: 3.382627
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.4152561
• LogD (pH = 7.4): -1.7183187
• Log P: 1.6889234
• Molar Refractivity: 72.6691 cm^3
• Polarizability: 27.359604 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.475

Product Information

• Purity: 95%