2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetic acid
Basic information
- CAS
100637-60-3- Standard SMILES
O=C(O)CN1C(=O)CSc2ccccc21- InChIKey
JLTWTIZTEXPRTI-UHFFFAOYSA-N- Molecular formula
- C10H9NO3S
- Average molar mass
- 223.25 g/mol
- Monoisotopic mass
- 223.03031432
Names & identifiers
- Preferred name
- 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetic acid
- IUPAC
- 2-(3-oxo-1,4-benzothiazin-4-yl)acetic acid
- English name
- (3-Oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetic acid
- Molecular formula
- C10H9NO3S
- Molecular weight
- 223.25
Names & synonyms
2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetic acidRefChem:455871818-030-5100637-60-3(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetic acid(2,3-Dihydro-3-oxo-4H-1,4-benzothiazin-4-yl)acetic acid4-(Carboxymethyl)-2H-1,4-benzothiazin-3(4H)-one2-(3-oxo-1,4-benzothiazin-4-yl)acetic acidMFCD006658962-(3-Oxo-2,3-dihydro-4H-benzo[b][1,4]thiazin-4-yl)acetic acid2-(3-Oxo-2H-benzo[b][1,4]thiazin-4(3H)-yl)acetic acid4H-1,4-Benzothiazine-4-acetic acid, 2,3-dihydro-3-oxo-
Show more names
4H-1,4-Benzothiazine-4-aceticacid2,3-Dihydro-3-oxo-4H-benzob1,4thiazine-4-acetic acid2,3-Dihydro-3-oxo-4H-1,4-benzothiazine-4-acetic acid4H-1,4-Benzothiazine-4-aceticacid, 2,3-dihydro-3-oxo-JR-8825, 4-(Carboxymethyl)-2H-1,4-benzothiazin-3(4H)-one, 97%4-(Carboxymethyl)-3,4-dihydro-3-oxo-2H-1,4-benzothiazine, 2-(2,3-Dihydro-3-oxo-4H-1,4-benzothiazin-4-yl)ethanoic acid
SMR000014239TimTec1_007302MLS000033392SCHEMBL4971618CHEMBL1822229SCHEMBL30808619(3-Oxo-2,3-dihydro-benzo[1,4]thiazin-4-yl)-acetic acidDTXSID90349415
Database identifiers
- CAS
100637-60-3- PubChem CID
- 645976
- DTXSID
DTXSID90349415- ChEMBL
CHEMBL1822229- EC Number
- 818-030-5
- Nikkaji
- J641.530J
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 82.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 282
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- Appearance
- Off-white to light yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P363-P501
- HS Code
- 2934999090 · 2934999090
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%)
Safety data
- hs_code
- 2934999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P363-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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