Basic information
- CAS
2942-14-5- Standard SMILES
COc1ccc2scnc2c1- InChIKey
PNJKZDLZKILFNF-UHFFFAOYSA-N- Molecular formula
- C8H7NOS
- Average molar mass
- 165.21 g/mol
- Monoisotopic mass
- 165.02483502
Names & identifiers
- Preferred name
- 5-Methoxybenzothiazole
- IUPAC
- 5-methoxy-1,3-benzothiazole
- English name
- 5-Methoxybenzothiazole
- Molecular formula
- C8H7NOS
- Molecular weight
- 165.21
Names & synonyms
5-methoxybenzothiazoleRefChem:536722846-803-75-Methoxybenzo[d]thiazole2942-14-55-methoxy-1,3-benzothiazole5-METHOXY-BENZOTHIAZOLEBenzothiazole, 5-methoxy-5-methoxy-1,3-benzothiazolMFCD06659660SCHEMBL928266SCHEMBL2160767
Show more names
Benzothiazole,5-Methoxy-Benzothiazole, 5-methoxy- (7CI,8CI,9CI)
SCHEMBL5070867SCHEMBL29967146DTXSID90497506PNJKZDLZKILFNF-UHFFFAOYSA-NCAA94214AKOS006292875CCG-321336SB36425
Database identifiers
- CAS
2942-14-5- PubChem CID
- 12422200
- DTXSID
DTXSID90497506- EC Number
- 846-803-7
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 142
Physicochemical properties
- Melting point
- 38.5 · 38.5-39 °C(Solv: benzene (71-43-2))
- Boiling point
- 274.4 · 274.4±13.0 °C(Predicted)
- Density
- 1.268 · 1.268±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 1.44 · 1.44±0.10(Predicted)
- Appearance
- Colorless to light yellow Liquid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
- HS Code
- 29342000 · 29342000
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
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.；There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)；Skin Irrit. 2 (50%)；Eye Irrit. 2A (50%)；STOT SE 3 (50%)
Safety data
- hs_code
- 29342000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses5-Methoxybenzo[d]thiazole is used as a reactant in the preparation of 3R)-3-amino-4-(2,4,5-trifluorophenyl)-N-{4-[6-(2-methoxyethoxy)benzothiazol-2-yl]tetrahydropyran-4-yl}butanamides as a potent dipeptidyl peptidase IV inhibitors.
Upstream & downstream products
Upstream raw materials
Suppliers37 total
苏州道澜生物医药科技有限公司15952404857 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Shaanxi Cuikang Pharmaceutical Technology Co., Ltd+86-13119157289 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海爱孜康医药研究有限公司18721109360 · [email protected]
Related reactions
3 records
Compound notes
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