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

• ChemBase ID: 255000
• Molecular Formular: C7H6N4O3
• Molecular Mass: 194.14754
• Monoisotopic Mass: 194.04399007
• SMILES: c1(nn(nn1)CC(=O)O)c1occc1
• Canonical SMILES: OC(=O)Cn1nnc(n1)c1ccco1
• InChI: InChI=1S/C7H6N4O3/c12-6(13)4-11-9-7(8-10-11)5-2-1-3-14-5/h1-3H,4H2,(H,12,13)
• InChIKey: UFBBQMVELHQQJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971376
• PubChem SID: 164310910
• PubChem CID: 28819066

CALCULATED PROPERTIES

• Acid pKa: 3.7508042
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9801617
• LogD (pH = 7.4): -2.5476725
• Log P: 0.7704961
• Molar Refractivity: 67.1117 cm^3
• Polarizability: 16.92164 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 0.656

Product Information

• Purity: 95%