{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]carbamoyl}formic acid

• ChemBase ID: 72882
• Molecular Formular: C9H7N5O3
• Molecular Mass: 233.18358
• Monoisotopic Mass: 233.05488911
• SMILES: c1(cccc(c1)NC(=O)C(=O)O)c1nnn[nH]1
• Canonical SMILES: OC(=O)C(=O)Nc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C9H7N5O3/c15-8(9(16)17)10-6-3-1-2-5(4-6)7-11-13-14-12-7/h1-4H,(H,10,15)(H,16,17)(H,11,12,13,14)
• InChIKey: VWQZJJZGISNFOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]carbamoyl}formic acid
• IUPAC Traditional name: {[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]carbamoyl}formic acid
• Synonyms: WP-871; Acitazanolast

Database IDs

• CAS Number: 114607-46-4
• PubChem SID: 162037803
• PubChem CID: 2006

CALCULATED PROPERTIES

• Acid pKa: 2.448437
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.5757756
• LogD (pH = 7.4): -4.661124
• Log P: 0.4511104
• Molar Refractivity: 70.0781 cm^3
• Polarizability: 21.191483 Å^3
• Polar Surface Area: 120.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Salt Data: Free Base

DETAILS

Selleck Chemicals - S2189

Related research area: Immunology

REFERENCES

• ] http://sciencelinks.jp/j-east/article/200211/000020021102A0336439.php