2-[5-oxo-4-(thiophen-2-yl)-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl]acetic acid

• ChemBase ID: 252517
• Molecular Formular: C7H6N4O3S
• Molecular Mass: 226.21254
• Monoisotopic Mass: 226.01606107
• SMILES: n1(c(=O)n(nn1)CC(=O)O)c1sccc1
• Canonical SMILES: OC(=O)Cn1nnn(c1=O)c1cccs1
• InChI: InChI=1S/C7H6N4O3S/c12-6(13)4-10-7(14)11(9-8-10)5-2-1-3-15-5/h1-3H,4H2,(H,12,13)
• InChIKey: ABIDPTALFVHCQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-oxo-4-(thiophen-2-yl)-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl]acetic acid
• IUPAC Traditional name: [5-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrazol-1-yl]acetic acid
• Synonyms: (5-oxo-4-thien-2-yl-4,5-dihydro-1H-tetrazol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD08444370
• PubChem SID: 164308427
• PubChem CID: 16227262

CALCULATED PROPERTIES

• Acid pKa: 3.3543892
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.105808996
• LogD (pH = 7.4): -1.3886867
• Log P: 2.025313
• Molar Refractivity: 52.8923 cm^3
• Polarizability: 18.651443 Å^3
• Polar Surface Area: 85.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.045

Product Information

• Purity: 95%