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

• ChemBase ID: 250354
• Molecular Formular: C7H6N4O2S
• Molecular Mass: 210.21314
• Monoisotopic Mass: 210.02114645
• SMILES: c1(nn(nn1)CC(=O)O)c1cscc1
• Canonical SMILES: OC(=O)Cn1nnc(n1)c1cscc1
• InChI: InChI=1S/C7H6N4O2S/c12-6(13)3-11-9-7(8-10-11)5-1-2-14-4-5/h1-2,4H,3H2,(H,12,13)
• InChIKey: JUJVXKVUYGSNLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07345668
• PubChem SID: 164306264
• PubChem CID: 7130967

CALCULATED PROPERTIES

• Acid pKa: 3.8259606
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22551514
• LogD (pH = 7.4): -1.8291013
• Log P: 1.4524008
• Molar Refractivity: 71.8266 cm^3
• Polarizability: 18.68227 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.916

Product Information

• Purity: 95%