Basic information
- CAS
97501-15-0- Standard SMILES
CCOC(=O)C(N)(/C=C/CN)CF- InChIKey
RQVGWIPBGFYUQU-UHFFFAOYSA-N- Molecular formula
- C8H15FN2O2
- Average molar mass
- 190.22 g/mol
- Monoisotopic mass
- 190.11175589
Overview
RN given refers to parent cpd without isomeric designation
Names & identifiers
- Preferred name
- 2-(Fluoromethyl)dehydroornithine ethyl ester
- IUPAC
- ethyl (E)-2,5-diamino-2-(fluoromethyl)pent-3-enoate
- English name
- 2-(fluoromethyl)dehydroornithine ethyl ester
- Molecular formula
- C8H15FN2O2
- Molecular weight
- 190.22
Names & synonyms
2-(Fluoromethyl)dehydroornithine ethyl ester97501-15-0Mdl 72430RefChem:84724Mdl-72430ethyl (E)-2,5-diamino-2-(fluoromethyl)pent-3-enoateSCHEMBL10981099PD1838643-Pentenoic acid, 2,5-diamino-2-(fluoromethyl)-, ethyl ester
Database identifiers
- CAS
97501-15-0- PubChem CID
- 6438751
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 78.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 197
Physicochemical properties
- Boiling point
- 291.8 · 291.8±40.0 °C(Predicted)
- Density
- 1.115 · 1.115±0.06 g/cm3(Predicted)
- pka
- 8.81 · 8.81±0.40(Predicted)
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationSubstances and drugs that inhibit or block the activity of ORNITHINE DECARBOXYLASE.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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