4-Aminoisocrotonic acid
Basic information
- CAS
55199-25-2- Standard SMILES
NC/C=C\C(=O)O- InChIKey
FMKJUUQOYOHLTF-UPHRSURJSA-N- Molecular formula
- C4H7NO2
- Average molar mass
- 101.1 g/mol
- Monoisotopic mass
- 101.04767847
Names & identifiers
- Preferred name
- 4-Aminoisocrotonic acid
- IUPAC
- (Z)-4-aminobut-2-enoic acid
- English name
- cis-4-Aminocrotonic acid
- Molecular formula
- C4H7NO2
- Molecular weight
- 101.1
Names & synonyms
CACA(Z)-4-aminobut-2-enoic acid4-Aminoisocrotonic acid2B75NX3MA8RefChem:107032855199-25-2(2Z)-4-aminobut-2-enoic acidCHEMBL323072-Butenoic acid, 4-amino-, (2Z)-Cis-4-Amino-2-Butenoic AcidTocris-0181Lopac-A-201
Show more names
Afatinib Impurity 1434-Amino-cis-2-butenoic acid, CACACIS-4-AMINOCROTONIC ACID (CACA) \ GABAC RECEPTOR AGONIST
Lopac-T-1694Biomol-NT_000234UNII-2B75NX3MA8Lopac0_000108SCHEMBL339699BPBio1_000376GTPL4148SCHEMBL11474163
Database identifiers
- CAS
55199-25-2- PubChem CID
- 6603697
- DTXSID
DTXSID101017433- ChEMBL
CHEMBL32307- UNII
- 2B75NX3MA8
- Nikkaji
- J566.978B
Properties
Computed structural properties
- XLogP
- -3.2
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 87.7
Physicochemical properties
- Melting point
- 144 · 144-145 °C
- Boiling point
- 300.4 · 300.4±25.0 °C(Predicted)
- Density
- 1.169 · 1.169±0.06 g/cm3(Predicted)
- solubility
- 2 O: · H2O: 124 mg/mL
- form
- solid
- pka
- 2.55 · 2.55±0.25(Predicted)
- color
- white
- FDA UNII
- 2 B75NX3MA8 · 2B75NX3MA8
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- safety_code
- 22-24/25
Chemistry & industry
Applications
Usescis-4-Aminocrotonic acid has been used to study its effect on the spontaneous contractions and muscular relaxation of the longitudinal smooth muscle in mouse duodenum. It has also been used as a γ-aminobutyric acid C (GABAC) receptor agonist to study its effect on radial neuronal migration.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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