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

• ChemBase ID: 114656
• Molecular Formular: C4H6N4O2S
• Molecular Mass: 174.18104
• Monoisotopic Mass: 174.02114645
• SMILES: c1(n(nnn1)C)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nnnn1C
• InChI: InChI=1S/C4H6N4O2S/c1-8-4(5-6-7-8)11-2-3(9)10/h2H2,1H3,(H,9,10)
• InChIKey: SAKPCQKTTXWGQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]acetic acid
• Synonyms: [(1-Methyl-1H-tetrazol-5-yl)thio]acetic acid; 2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetic acid

Database IDs

• CAS Number: 55862-52-7
• MDL Number: MFCD02257974
• PubChem SID: 162099632
• PubChem CID: 3155947

CALCULATED PROPERTIES

• Acid pKa: 3.1275947
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5131798
• LogD (pH = 7.4): -3.625508
• Log P: -0.16817173
• Molar Refractivity: 51.999 cm^3
• Polarizability: 14.655741 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Partition Coefficient: -0.877
• Hydrophobicity(logP): -0.305

Product Information

• Purity: 95%; 95+%