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

• ChemBase ID: 248847
• Molecular Formular: C7H6N4O2S
• Molecular Mass: 210.21314
• Monoisotopic Mass: 210.02114645
• SMILES: c1(nn(nn1)CC(=O)O)c1sccc1
• Canonical SMILES: OC(=O)Cn1nnc(n1)c1cccs1
• InChI: InChI=1S/C7H6N4O2S/c12-6(13)4-11-9-7(8-10-11)5-2-1-3-14-5/h1-3H,4H2,(H,12,13)
• InChIKey: NNHMUJJDSOKCSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36855-10-4
• MDL Number: MFCD03052414
• PubChem SID: 164304757
• PubChem CID: 862083

CALCULATED PROPERTIES

• Acid pKa: 3.9064755
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24558122
• LogD (pH = 7.4): -1.884093
• Log P: 1.3545308
• Molar Refractivity: 71.6107 cm^3
• Polarizability: 18.688791 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 1.126

Product Information

• Purity: 95%