Basic information
- CAS
1738-64-3- Standard SMILES
CC(C)=C(NC(=O)c1ccccc1)C(=O)O- InChIKey
JOPORVSSFJWMSB-UHFFFAOYSA-N- Molecular formula
- C12H13NO3
- Average molar mass
- 219.24 g/mol
- Monoisotopic mass
- 219.08954328
Names & identifiers
- Preferred name
- 2-Benzamido-3-methylbut-2-enoic acid
- IUPAC
- 2-benzamido-3-methylbut-2-enoic acid
- English name
- 2-benzamido-3-methylbut-2-enoic acid
- Molecular formula
- C12H13NO3
- Molecular weight
- 219.24
Names & synonyms
2-benzamido-3-methylbut-2-enoic acid1738-64-3DTXSID00275615RefChem:256286DTXCID502270433-METHYL-2-(PHENYLFORMAMIDO)BUT-2-ENOIC ACID3-methyl-2-[(phenylcarbonyl)amino]but-2-enoic acidNSC14426starbld0044731NCIOpen2_002790Oprea1_294100Oprea1_418307
Show more names
2-Butenoic acid, 2-(benzoylamino)-3-methyl-
CHEMBL276465SCHEMBL21591792-benzamido-3-methylcrotonic acidJOPORVSSFJWMSB-UHFFFAOYSA-NNSC63210BBL009763MFCD00136890NSC-14426
Database identifiers
- CAS
1738-64-3- PubChem CID
- 55843
- DTXSID
DTXSID00275615- ChEMBL
CHEMBL276465
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 310
Physicochemical properties
- Melting point
- 217 °C · 217 °C (decomp)
- Boiling point
- 478.9 · 478.9±37.0 °C(Predicted)
- Density
- 1.193 · 1.193±0.06 g/cm3(Predicted)
- pka
- 4.71 · 4.71±0.44(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers4 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
OTAVA-BB[email protected]
MolMall Sarl[email protected]
Related reactions
4 records
Compound notes
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