5-chloro(4,6-2H2)-1,3-benzoxazol-2-amine

• ChemBase ID: 179684
• Molecular Formular: C7H5ClN2O
• Molecular Mass: 168.5804
• Monoisotopic Mass: 168.00904047
• SMILES: c1c(cc2c(c1)oc(n2)N)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(o2)N
• InChI: InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)
• InChIKey: YGCODSQDUUUKIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro(4,6-^2H₂)-1,3-benzoxazol-2-amine
• IUPAC Traditional name: 5-chloro(4,6-^2H₂)-1,3-benzoxazol-2-amine
• Synonyms: 5-Chloro-2-benzoxazolamine-d2; 2-Amino-5-chlorobenzoxazole-d2; 5-Chloro-1,3-benzoxazol-2-amine-d2; 5-Chloro-2-aminobenzoxazole-d2; 5-Chlorobenzoxazol-2-ylamine-d2; Deflexol-d2; Flexilon-d2; Flexin-d2; McN-485-d2; NSC 24995-d2; Zoxamin-d2; Zoxine-d2; Zoxazolamine-d2

Database IDs

• CAS Number: 24160-33-6
• PubChem SID: 164235594
• PubChem CID: 46783617

CALCULATED PROPERTIES

• Acid pKa: 13.866125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.779053
• LogD (pH = 7.4): 1.7792317
• Log P: 1.7792342
• Molar Refractivity: 41.7016 cm^3
• Polarizability: 16.8334 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - Z700952

Labelled Zoxazolamine. Centrally acting myorelaxant; formerly used as an antispasmodic and uricosuric. Used as a tool for assessing hepatic cytochrome P-450 activity in rodents.

REFERENCES

• Tomaszeski, J.E., et al.: Arch. Biochem. Biophys., 176, 788 (1976)
• M van der Graaff, et al.: Drug Metab. Dispos., 14, 331 (1976)