11-Oxo-10,11-dihydrodibenzo[B,F][1,4]thiazepine-8-carboxylic acid

HCID 23940697

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Basic information

CAS: 440627-14-5
Standard SMILES: O=C(O)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIKey: OAXKROVRBSKYFV-UHFFFAOYSA-N
Molecular formula: C14H9NO3S
Average molar mass: 271.29 g/mol
Monoisotopic mass: 271.03031432

Names & identifiers

Preferred name: 11-Oxo-10,11-dihydrodibenzo[B,F][1,4]thiazepine-8-carboxylic acid
IUPAC: 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid
English name: 11-Oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
Molecular formula: C14H9NO3S
Molecular weight: 271.29

Names & synonyms

440627-14-511-OXO-10,11-DIHYDRODIBENZO[B,F][1,4]THIAZEPINE-8-CARBOXYLIC ACID10,11-Dihydro-11-oxodibenzo[b,f][1,4]thiazepine-8-carboxylic acidMFCD030198576-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acidOprea1_755177SCHEMBL4670438OAXKROVRBSKYFV-UHFFFAOYSA-NAKOS015935736DS-11677SY241608DB-132724

Show more names

methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate

CS-0149778F69257111-Oxo-10,11-dihydro-dibenzo[b,f] [1,4]thiazepine-8-carboxylic acid11-Oxo-10,11-dihydro-dibenzo[b,f][1,4]thiazepine-8-carboxylic acid11-OXO-10,11-DIHYDRODIBENZO[B,F][1,4]THIAZEPINE-8-CARBOXYLICACIDDibenzo[b,f][1,4]thiazepine-8-carboxylic acid, 10,11-dihydro-11-oxo-CUSTOMS SYNTHESIZED CHEMICAL COMPOUNDS[HBV6-C9] THIAZEPINE-8-CARBOXYLIC ACID

Database identifiers

CAS: 440627-14-5
PubChem CID: 23940697
EC Number: 180-963-2

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 91.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 19
Formal charge: 0
Complexity: 387

Physicochemical properties

storage temp.: Sealed in dry,Room Temperature
Appearance: White to light yellow Solid
InChI: InChI=1S/C14H9NO3S/c16-13-9-3-1-2-4-11(9)19-12-6-5-8(14(17)18)7-10(12)15-13/h1-7H,(H,15,16)(H,17,18)
InChIKey: OAXKROVRBSKYFV-UHFFFAOYSA-N
SMILES: S1C2=CC=CC=C2C(=O)NC2=CC(C(O)=O)=CC=C12
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 301 · P301+P330+P331-P280-P305+P351+P338-P310

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 · 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, 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%)

Safety data

Signal word: Danger
Symbol(GHS): GHS05
Hazard statements: H314
Precautionary statements: P301+P330+P331-P280-P305+P351+P338-P310

Chemistry & industry

Suppliers29 total

山东玖玥生物科技有限公司15553333686 · [email protected]

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

陕西鼎创美捷化工有限公司15209235325; 15209235325 · [email protected]

石家庄衍晟生物科技有限公司18332018567; 18332018567 · [email protected]

Related reactions

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Compound notes

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