Basic information
- CAS
4791-94-0- Standard SMILES
Cc1nc2cc3c(cc2s1)OCO3- InChIKey
DYHNUNYGLLPGKS-UHFFFAOYSA-N- Molecular formula
- C9H7NO2S
- Average molar mass
- 193.22 g/mol
- Monoisotopic mass
- 193.01974964
Names & identifiers
- Preferred name
- 1,3-Dioxolo[4,5-f]benzothiazole, 6-methyl-
- IUPAC
- 6-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole
- English name
- 1,3-Dioxolo[4,5-f]benzothiazole,6-methyl-(7CI,8CI,9CI)
- Molecular formula
- C9H7NO2S
- Molecular weight
- 193.22
Names & synonyms
1,3-Dioxolo(4,5-f)benzothiazole, 6-methyl-1,3-Dioxolo[4,5-f]benzothiazole, 6-methyl-2-Methyl-5,6-methylenedioxybenzothiazoleDTXSID5063605RefChem:414954DTXCID50405924791-94-06-Methyl-[1,3]dioxolo[4',5':4,5]benzo[1,2-d]thiazole6-methyl[1,3]dioxolo[4,5-f][1,3]benzothiazole6-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazoleMLS001047321CHEMBL1899855
Show more names
2-Methyl-5,6-(methylenedioxy)-benzothiazole6-METHYL-(1,3)DIOXOLO(4',5':4,5)BENZO(1,2-D)THIAZOLE6-METHYL-(1,3)DIOXOLO(4',5':4,5)BENZO(1,2-D)THIAZOLE1,3-Dioxolo[4,5-f]benzothiazole,6-methyl-(7CI,8CI,9CI)
SCHEMBL10483491DYHNUNYGLLPGKS-UHFFFAOYSA-NHMS1727A02HMS2799B06CCG-49660STK396223AKOS001061703NCGC00246393-01
Database identifiers
- CAS
4791-94-0- PubChem CID
- 699474
- DTXSID
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 59.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 214
Experimental & physicochemical properties
Solubility13.1 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 123 · 123-124 °C
- Boiling point
- 195 · 195-200 °C(Press: 20 Torr)
- Density
- 1.445 · 1.445±0.06 g/cm3(Predicted)
- pka
- 2.99 · 2.99±0.20(Predicted)
- EPA Substance Registry System
- 1 · 1,3-Dioxolo[4,5-f]benzothiazole, 6-methyl- (4791-94-0)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3-Dioxolo[4,5-f]benzothiazole, 6-methyl-: INACTIVE
Upstream & downstream products
Upstream raw materials
Suppliers1 total
常州平博医药研发有限公司086-0519-83990708 18915800124 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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