MS0015203
Basic information
- CAS
73912-52-4- Standard SMILES
C=C(C)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1- InChIKey
NVOBVSWSDYFEMR-UHFFFAOYSA-N- Molecular formula
- C12H11NO5
- Average molar mass
- 249.22 g/mol
- Monoisotopic mass
- 249.06372245
Overview
a GPR71 antagonist; structure in first source
Names & identifiers
- Preferred name
- MS0015203
- IUPAC
- 5-(2-methylprop-2-enoylamino)benzene-1,3-dicarboxylic acid
- English name
- 5-Methacrylamidoisophthalic acid
- Molecular formula
- C12H11NO5
- Molecular weight
- 249.22
Names & synonyms
73912-52-4MS0015203RefChem:819567110-853-15-Methacrylamidoisophthalic acid5-(METHACRYLOYLAMINO)ISOPHTHALIC ACIDMS15203MS 152035-(2-methylprop-2-enoylamino)benzene-1,3-dicarboxylic acid74398-76-85-Methacrylamidoisophthalicacid5-[(2-methylacryloyl)amino]benzene-1,3-dicarboxylic acid
Show more names
CHEMBRDG-BB 5186719MS0015203 >=98% (HPLC)5-(methacryloylamino)isophthalic acid(SALTDATA: FREE)1,3-Benzenedicarboxylic acid, 5-[(2-methyl-1-oxo-2-propen-1-yl)amino]-
SCHEMBL112274445-[(2-Methyl-1-oxo-2-propen-1-yl)amino]-1,3-benzenedicarboxylic acidMFCD00434754STK894855AKOS000640215MS-23526HY-1167975-(2-METHYLPROP-2-ENAMIDO)BENZENE-1,3-DICARBOXYLIC ACID
Database identifiers
- CAS
73912-52-4、74398-76-8- PubChem CID
- 773544
- DTXSID
DTXSID50995912- EC Number
- 110-853-1
- Nikkaji
- J959.572D
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 368
Physicochemical properties
- Melting point
- 297 °C · 297 °C(Solv: ethanol (64-17-5); water (7732-18-5))
- Boiling point
- 561.3 · 561.3±50.0 °C(Predicted)
- Density
- 1.42 · 1.420±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- pka
- 3.36 · 3.36±0.10(Predicted)
- form
- Solid
- color
- White to off-white
- InChI
- 1S/C12H11NO5/c1-6(2)10(14)13-9-4-7(11(15)16)3-8(5-9)12(17)18/h3-5H,1H2,2H3,(H,13,14)(H,15,16)(H,17,18)
- InChIKey
- NVOBVSWSDYFEMR-UHFFFAOYSA-N
- SMILES
- O=C(O)C1=CC(C(O)=O)=CC(NC(C(C)=C)=O)=C1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
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]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, 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
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P301+P312+P330-P305+P351+P338
Chemistry & industry
Applications
UsesMS 15203. is a potent and selective agonist of the neuropeptide receptor GPR171. It has also been shown to increases neuronal activity in the paraventricular nucleus, and to ncrease food intake and body weight in mice.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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