8-amino-2-(1H-1,2,3,4-tetrazol-5-yl)-4H-chromen-4-one

• ChemBase ID: 160368
• Molecular Formular: C10H7N5O2
• Molecular Mass: 229.19488
• Monoisotopic Mass: 229.05997449
• SMILES: c1ccc2c(c1N)oc(cc2=O)c1[nH]nnn1
• Canonical SMILES: Nc1cccc2c1oc(cc2=O)c1nnn[nH]1
• InChI: InChI=1S/C10H7N5O2/c11-6-3-1-2-5-7(16)4-8(17-9(5)6)10-12-14-15-13-10/h1-4H,11H2,(H,12,13,14,15)
• InChIKey: GSZQAIJMONCDFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-2-(1H-1,2,3,4-tetrazol-5-yl)-4H-chromen-4-one
• IUPAC Traditional name: 8-amino-2-(1H-1,2,3,4-tetrazol-5-yl)chromen-4-one
• Synonyms: 8-Amino-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-4-one; 8-Amino-2-(2H-tetrazol-5-yl)-4H-1-benzopyran-4-one; 8-Amino-4-oxo-2-(tetrazol-5-yl)benzopyran

Database IDs

• CAS Number: 110683-22-2
• PubChem SID: 162254503
• PubChem CID: 11831208

CALCULATED PROPERTIES

• Acid pKa: 2.737878
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8370186
• LogD (pH = 7.4): -1.8399128
• Log P: -1.1293828
• Molar Refractivity: 63.4094 cm^3
• Polarizability: 21.565847 Å^3
• Polar Surface Area: 106.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Yellow Solid
• Melting Point: >280°C (dec.)

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A618785

Pranlukast intermediate.

REFERENCES

• Huang, F., et al.: J. Med. Chem., 34, 1704 (1991)