5-chloro-6-hydroxy-2,3-dihydro(3a,4,5,6,7,7a-13C6)-1,3-benzoxazol-2-one

• ChemBase ID: 170168
• Molecular Formular: C7H4ClNO3
• Molecular Mass: 191.52048903
• Monoisotopic Mass: 191.0080997
• SMILES: [13cH]1[13c]([13c]([13cH][13c]2[13c]1oc(=O)[nH]2)Cl)O
• Canonical SMILES: O=c1[nH][13c]2[13c](o1)[13cH][13c]([13c]([13cH]2)Cl)O
• InChI: InChI=1S/C7H4ClNO3/c8-3-1-4-6(2-5(3)10)12-7(11)9-4/h1-2,10H,(H,9,11)/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: AGLXDWOTVQZHIQ-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-hydroxy-2,3-dihydro(3a,4,5,6,7,7a-^1^3C₆)-1,3-benzoxazol-2-one
• IUPAC Traditional name: 5-chloro-6-hydroxy(3a,4,5,6,7,7a-^1^3C₆)-3H-1,3-benzoxazol-2-one
• Synonyms: 5-Chloro-6-hydroxy-2(3H)-benzoxazolone-13C6; 6-Hydroxy Chlorzoxazone-13C6

Database IDs

• PubChem SID: 164226078
• PubChem CID: 12003656

CALCULATED PROPERTIES

• Acid pKa: 6.1309166
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5415846
• LogD (pH = 7.4): 0.39632648
• Log P: 1.632106
• Molar Refractivity: 43.0499 cm^3
• Polarizability: 15.9588375 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: White to Off-White Solid
• Melting Point: >230°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - H825122

A major labelled metabolite of chlorzoxazone. Formed by the actions of cytochrome P450IIE1.

REFERENCES

• Twele, et al.: Arzneim.-Forsch., 32, 759 (1982)
• Peter, et al.: che. Res. Toxicol., 3, 566 (1990)