sodium 2-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]sulfanyl}acetate

• ChemBase ID: 250140
• Molecular Formular: C10H9N4NaO2S
• Molecular Mass: 272.25883
• Monoisotopic Mass: 272.03439083
• SMILES: n1(c(nnn1)CSCC(=O)[O-])c1ccccc1.[Na+]
• Canonical SMILES: [O-]C(=O)CSCc1nnnn1c1ccccc1.[Na+]
• InChI: InChI=1S/C10H10N4O2S.Na/c15-10(16)7-17-6-9-11-12-13-14(9)8-4-2-1-3-5-8;/h1-5H,6-7H2,(H,15,16);/q;+1/p-1
• InChIKey: RMWNENBFQIRHHX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]sulfanyl}acetate
• IUPAC Traditional name: sodium 2-{[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]sulfanyl}acetate
• Synonyms: sodium {[(1-phenyl-1H-tetrazol-5-yl)methyl]thio}acetate

Database IDs

• MDL Number: MFCD08444084
• PubChem SID: 164306050
• PubChem CID: 43810448

CALCULATED PROPERTIES

• Acid pKa: 3.7237496
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.86190397
• LogD (pH = 7.4): -2.3817904
• Log P: 0.9139589
• Molar Refractivity: 76.9831 cm^3
• Polarizability: 24.681358 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): -2.19

Product Information

• Purity: 95%