7-(thiophen-2-yl)-4H,7H-[1,2,3,4]tetrazolo[1,5-a]pyrimidine-5-carboxylic acid

• ChemBase ID: 31237
• Molecular Formular: C9H7N5O2S
• Molecular Mass: 249.24918
• Monoisotopic Mass: 249.03204549
• SMILES: n12c(nnn2)NC(=CC1c1sccc1)C(=O)O
• Canonical SMILES: OC(=O)C1=CC(n2c(N1)nnn2)c1cccs1
• InChI: InChI=1S/C9H7N5O2S/c15-8(16)5-4-6(7-2-1-3-17-7)14-9(10-5)11-12-13-14/h1-4,6H,(H,15,16)(H,10,11,13)
• InChIKey: GUTLTGBTGYFAHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(thiophen-2-yl)-4H,7H-[1,2,3,4]tetrazolo[1,5-a]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 7-(thiophen-2-yl)-4H,7H-[1,2,3,4]tetrazolo[1,5-a]pyrimidine-5-carboxylic acid
• Synonyms: 7-Thiophen-2-yl-4,7-dihydro-tetrazolo[1,5-a]-pyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD07790240
• PubChem SID: 160994544
• PubChem CID: 6494223

CALCULATED PROPERTIES

• Acid pKa: 3.4858491
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1714203
• LogD (pH = 7.4): -2.545743
• Log P: 0.8338699
• Molar Refractivity: 74.5588 cm^3
• Polarizability: 21.88882 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false