6-bromo-2-oxo-2H-chromene-3-carboxylic acid

HCID 694463
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Substructure searchFind similar structures

Basic information

CAS
2199-87-3
Standard SMILES
O=C(O)c1cc2cc(Br)ccc2oc1=O
InChIKey
XFQHPAXNKDYMOX-UHFFFAOYSA-N
Molecular formula
C10H5BrO4
Average molar mass
269.05 g/mol
Monoisotopic mass
267.93712074

Names & identifiers

Preferred name
6-bromo-2-oxo-2H-chromene-3-carboxylic acid
IUPAC
6-bromo-2-oxochromene-3-carboxylic acid
English name
6-BROMOCOUMARIN-3-CARBOXYLIC ACID
Molecular formula
C10H5BrO4
Molecular weight
269.05

Names & synonyms

2199-87-36-bromo-2-oxo-2H-chromene-3-carboxylic acidDTXSID40351245RefChem:540799DTXCID20302311681-898-76-Bromocoumarin-3-carboxylic acidUBP6086-bromo-2-oxochromene-3-carboxylic acidMFCD000476406-Bromo-3-carboxycoumarinMaybridge1_000837
Show more names
AURORA 4273AKOS BBS-00004721LABOTEST-BB LT004555106-bromo-2-oxochromene-3-carboxylicaci6-BROMOCOUMARIN-3-CARBOXYLIC ACID 97%6-bromo-2-oxo-3-chromenecarboxylic acid
6-bromo-3-carboxy-coumarinOprea1_401589SCHEMBL569881CHEMBL2333943STK054038B4696VU0013274-2SR-01000395255

Database identifiers

CAS
2199-87-3
PubChem CID
694463
DTXSID
DTXSID40351245
ChEMBL
CHEMBL2333943
EC Number
681-898-7
Nikkaji
J687.684F

Properties

Computed structural properties

XLogP
2.9
Topological polar surface area
63.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
1
Heavy atoms
15

Physicochemical properties

Melting point
195 · 195-198 °C(lit.)
Boiling point
439 · 439.0±45.0 °C(Predicted)
Density
1.874 · 1.874±0.06 g/cm3(Predicted)
storage temp.
room temp
solubility
10 mg/mL, · DMSO: soluble10mg/mL, clear
pka
1.5 · 1.50±0.20(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 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 CategoriesSkin Irrit. 2 (100%)

Safety data

wgk
3
hs_code
2916399090
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi
safety_code
22-24/25

Chemistry & industry

Applications

Uses6-Bromocoumarin-3-carboxylic Acid acts on NMDA receptor subtypes Glu1/Glu2. Inhibition of these receptors can be used in therapeutic treatments for various neurological conditions.

Suppliers67 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]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Related reactions

1 records
New reaction record

Compound notes

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