5-chloro-1,3-benzoxazol-2-amine

• ChemBase ID: 72137
• Molecular Formular: C7H5ClN2O
• Molecular Mass: 168.5804
• Monoisotopic Mass: 168.00904047
• SMILES: n1c(oc2c1cc(cc2)Cl)N
• 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-1,3-benzoxazol-2-amine
• IUPAC Traditional name: flexin; 5-chloro-1,3-benzoxazol-2-amine
• Synonyms: 5-Chloro-1,3-benzoxazol-2-amine; 2-AMINO-5-CHLOROBENZOXAZOLE; Zoxazolamine; 2-Amino-5-chlorobenzoxazole; 5-Chloro-2-benzoxazolamine; 2-Amino-5-chlorobenzoxazole; 5-Chloro-1,3-benzoxazol-2-amine; 5-Chloro-2-aminobenzoxazole; 5-Chlorobenzoxazol-2-ylamine; Deflexol; Flexilon; Flexin; McN-485; NSC 24995; Zoxamin; Zoxine; Zoxazolamine; 氯苯唑胺; 2-氨基-5-氯苯并噁唑

Database IDs

• CAS Number: 61-80-3
• EC Number: 200-519-4
• MDL Number: MFCD00005770
• PubChem SID: 24890884; 162037293
• PubChem CID: 6103

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: 16.834984 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Dark Brown Solid
• Melting Point: 181-184 °C(lit.); 182 - 184°C; 183-185°C; 184-185°C
• Hydrophobicity(logP): 1.893

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• RTECS: DM4550000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; R:22-36/37/38
• Safety Statements: 26-36; S:25-26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Target: Others

Product Information

• Purity: 95%; 97%; 98%
• Salt Data: Free Base
• Empirical Formula (Hill Notation): C7H5ClN2O

DETAILS

MP Biomedicals - 05201504

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A45807

Packaging
1, 5, 25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. A45807.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - Z700950

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)