2-Cyano-6-methoxy benzothiazole

HCID 342109
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Basic information

CAS
943-03-3
Standard SMILES
COc1ccc2nc(C#N)sc2c1
InChIKey
DEWDWBYQOFXKIH-UHFFFAOYSA-N
Molecular formula
C9H6N2OS
Average molar mass
190.22 g/mol
Monoisotopic mass
190.02008381

Names & identifiers

Preferred name
2-Cyano-6-methoxy benzothiazole
IUPAC
6-methoxy-1,3-benzothiazole-2-carbonitrile
English name
2-Cyano-6-methoxybenzothiazole
Molecular formula
C9H6N2OS
Molecular weight
190.22

Names & synonyms

2-Cyano-6-methoxy benzothiazoleRefChem:470663624-829-8943-03-32-Cyano-6-methoxybenzothiazole6-methoxybenzo[d]thiazole-2-carbonitrile6-Methoxy-1,3-benzothiazole-2-carbonitrile6-Methoxy-2-benzothiazolecarbonitrileMFCD000105376-methoxybenzothiazole-2-carbonitrileF2167-00012-Benzothiazolecarbonitrile, 6-methoxy-
Show more names
NSC 3773822-CYANO-6-METHOXYBENZOTIAZOLE6-Methoxy-2-cyanobenzothiazole2-Cyano-6-methaxybenzothiazole2-cyano-6-methoxy benzothiozale2-Cyano-6-methoxybenzothiazole,99%2-Cyano-6-methoxybenzothiazole >2-CYANO-6-METHOXY BENZOTHIAZOLE 98%2-Cyano-6-methoxybenzothiazole ,98%
NSC3773822-cyano-6-methoxybenzthiazoleSCHEMBL9066092-cyano-6-methoxy-benzothiazole2-cyano-6-methyoxy-benzothiazoleDTXSID00321545SMSSF-0017909CS-M0620

Database identifiers

CAS
943-03-3
PubChem CID
342109
DTXSID
DTXSID00321545
EC Number
624-829-8
Nikkaji
J208.283G

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
74.2 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
1
Heavy atoms
13

Physicochemical properties

Melting point
129 · 129-131 °C (lit.)
Boiling point
334.9 · 334.9±34.0 °C(Predicted)
Density
1.2938 · 1.2938 (rough estimate)
refractive index
1.68 · 1.6800 (estimate)
storage temp.
Sealed in dry,Room Temperature
solubility
5 %, · chloroform: soluble5%, clear, colorless to faintly yellow

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
ridadr
3439
hs_code
29341000
risk_code
20/21/22-36/37/38
Signal word
Warning

Chemistry & industry

Applications · 4 items

Uses2-Cyano-6-methoxybenzothiazole is a key intermediate in the synthesis of fireflys’ luciferol, the light emitting chemical. Also a reactant in the preparation of 1,2,4-Oxadiazole EthR inhibitors used in the effort to improve the sensitivity of the human pathogen mycobacterium tuberculosis.

Description2-Cyano-6-methoxybenzothiazole is a building block for synthesis of luciferins.

UsesLuciferin intermediate.

Uses2-Cyano-6-methoxybenzothiazole has been used in the synthesis of:firefly luciferin via condensation with cysteineluciferin β-glycosides, substrates for novel ultrasensitive enzyme assays

Upstream & downstream products

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
常州佳德医药科技有限公司18006124028
苏州启航生物科技有限公司18151111370 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]

Related reactions

18 records
New reaction record

Compound notes

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