4-Methyl-2-oxo-6-thia-1,8-diazatricyclo(7.5.0.0,3,7)tetradeca-3(7),4,8-triene-5-carboxylic acid
Basic information
- CAS
730949-92-5- Standard SMILES
Cc1c(C(=O)O)sc2nc3n(c(=O)c12)CCCCC3- InChIKey
FZIUJIIOLSRWHE-UHFFFAOYSA-N- Molecular formula
- C13H14N2O3S
- Average molar mass
- 278.33 g/mol
- Monoisotopic mass
- 278.07251349
Names & identifiers
- Preferred name
- 4-Methyl-2-oxo-6-thia-1,8-diazatricyclo(7.5.0.0,3,7)tetradeca-3(7),4,8-triene-5-carboxylic acid
- IUPAC
- 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid
Names & synonyms
730949-92-54-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.0,3,7]tetradeca-3(7),4,8-triene-5-carboxylic acid4-Methyl-2-oxo-6-thia-1,8-diazatricyclo(7.5.0.0,3,7)tetradeca-3(7),4,8-triene-5-carboxylic acidRefChem:525128980-433-83-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxylic acid4,6,7,8,9,10-Hexahydro-3-methyl-4-oxothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxylic acid4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acidSMR000155044MLS000569413CHEMBL1326279HMS2331J04
Show more names
FEB94992AKOS001764080CCG-125152CS-0221069EN300-08282G37664SR-01000119120SR-01000119120-1
Database identifiers
- CAS
730949-92-5- PubChem CID
- 2393539
- ChEMBL
CHEMBL1326279- EC Number
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 98.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 451
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]
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)
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%)
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Compound notes
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