Basic information
- CAS
22876-21-7- Standard SMILES
O=[N+]([O-])c1ccc2oc(=S)[nH]c2c1- InChIKey
FQOGSTGLRLMQOV-UHFFFAOYSA-N- Molecular formula
- C7H4N2O3S
- Average molar mass
- 196.19 g/mol
- Monoisotopic mass
- 195.99426299
Names & identifiers
- Preferred name
- 5-Nitrobenzo[D]Oxazole-2-Thiol
- IUPAC
- 5-nitro-3H-1,3-benzoxazole-2-thione
- English name
- 5-Nitro benzoxazolo-2-thione
- Molecular formula
- C7H4N2O3S
- Molecular weight
- 196.18
Names & synonyms
5-NITROBENZO[D]OXAZOLE-2-THIOL5-Nitrobenzo(D)Oxazole-2-ThiolRefChem:537436108-793-622876-21-75-Nitrobenzo[d]oxazole-2(3H)-thione5-nitro-1,3-benzoxazole-2-thiol5-nitro-3H-1,3-benzoxazole-2-thione5-Nitro benzoxazolo-2-thioneMFCD005247895-nitro-1,3-benzoxazole-2(3H)-thioneCHEMBL4867541
Show more names
Ilaprazole Impurity 40Ilaprazole Impurity 1955-Nitrobenzo[d]oxazole-2(3H)5-Nitro-2(3H)-benzoxazolethione2(3H)-Benzoxazolethione,5-nitro-5-Nitro-2(3H)-benzodoxazolethione5-Nitro-benzo[d]oxazol-2(3H)-thione
2(3H)-Benzoxazolethione, 5-nitro-5-nitro-3H-benzooxazole-2-thioneOprea1_8028672-mercapto-5-nitrobenzoxazoleorb3022495SCHEMBL2074264SCHEMBL2420144SCHEMBL11489586
Database identifiers
- CAS
22876-21-7- PubChem CID
- 786293
- DTXSID
DTXSID80354896
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 99.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 253
Physicochemical properties
- Melting point
- 244 · 244-245 °C
- Boiling point
- 326.7 · 326.7±44.0 °C(Predicted)
- Density
- 1.65 · 1.65±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- pka
- 8.9 · 8.90±0.20(Predicted)
- Appearance
- Light brown to brown Solid
- InChI
- 1S/C7H4N2O3S/c10-9(11)4-1-2-6-5(3-4)8-7(13)12-6/h1-3H,(H,8,13)
- InChIKey
- FQOGSTGLRLMQOV-UHFFFAOYSA-N
- SMILES
- SC1=NC2=CC([N+]([O-])=O)=CC=C2O1
- UNSPSC Code
- 12352105 · 12352105
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 2934999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses5-Nitro-1,3-benzoxazole-2-thiol is used in preparation of benzazole-substituted benzo-fused oxaheterocycle carboxamides as NOX4 inhibitors for treatment of diseases involving impaired reactive oxygen species generation such as fibrosis.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers32 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Aladdin Scientific[email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
山东李比希生物医药科技有限公司17866677155 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
Related reactions
18 records
Compound notes
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