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

• ChemBase ID: 250715
• Molecular Formular: C9H10N4O2S
• Molecular Mass: 238.2663
• Monoisotopic Mass: 238.05244658
• SMILES: n1(nc(nn1)c1cscc1)C(C(=O)O)CC
• Canonical SMILES: CCC(n1nnc(n1)c1cscc1)C(=O)O
• InChI: InChI=1S/C9H10N4O2S/c1-2-7(9(14)15)13-11-8(10-12-13)6-3-4-16-5-6/h3-5,7H,2H2,1H3,(H,14,15)
• InChIKey: SMXMWEJIWOYPQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07681943
• PubChem SID: 164306625
• PubChem CID: 16226801

CALCULATED PROPERTIES

• Acid pKa: 4.0173373
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.976751
• LogD (pH = 7.4): -0.70348483
• Log P: 2.4701056
• Molar Refractivity: 80.8445 cm^3
• Polarizability: 22.318224 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265°C
• Hydrophobicity(logP): 1.974

Product Information

• Purity: 95%