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

• ChemBase ID: 262064
• Molecular Formular: C7H10N4O2S
• Molecular Mass: 214.2449
• Monoisotopic Mass: 214.05244658
• SMILES: c1(n(nnn1)C1CC1)SC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Sc1nnnn1C1CC1)C
• InChI: InChI=1S/C7H10N4O2S/c1-4(6(12)13)14-7-8-9-10-11(7)5-2-3-5/h4-5H,2-3H2,1H3,(H,12,13)
• InChIKey: SCVXJJPMAKQBAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclopropyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-[(1-cyclopropyl-1,2,3,4-tetrazol-5-yl)sulfanyl]propanoic acid
• Synonyms: 2-[(1-cyclopropyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]propanoic acid

Database IDs

• MDL Number: MFCD09735931
• PubChem SID: 164317974
• PubChem CID: 16789169

CALCULATED PROPERTIES

• Acid pKa: 3.3863256
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2344908
• LogD (pH = 7.4): -2.5401754
• Log P: 0.86615705
• Molar Refractivity: 63.7041 cm^3
• Polarizability: 19.384628 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 0.588

Product Information

• Purity: 95%