sodium 2-[5-(thiophen-3-yl)-2H-1,2,3,4-tetrazol-2-yl]butanoate

• ChemBase ID: 256346
• Molecular Formular: C9H9N4NaO2S
• Molecular Mass: 260.24813
• Monoisotopic Mass: 260.03439083
• SMILES: n1(nc(nn1)c1cscc1)C(C(=O)[O-])CC.[Na+]
• Canonical SMILES: CCC(n1nnc(n1)c1cscc1)C(=O)[O-].[Na+]
• InChI: InChI=1S/C9H10N4O2S.Na/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);/q;+1/p-1
• InChIKey: ZPSHBJZWWVSCLE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686860
• PubChem SID: 164312256
• PubChem CID: 43810631

CALCULATED PROPERTIES

• Log P: 2.4701056
• Molar Refractivity: 91.6816 cm^3
• Polarizability: 22.202974 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.0173373
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.976751
• LogD (pH = 7.4): -0.70348483

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.102

Product Information

• Purity: 95%