Isogabaculine
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Basic information
- CAS
71225-88-2- Standard SMILES
NC1C=C(C(=O)O)C=CC1- InChIKey
HCECZXZHXZYFFI-UHFFFAOYSA-N- Molecular formula
- C7H9NO2
- Average molar mass
- 139.15 g/mol
- Monoisotopic mass
- 139.06332853
Overview
irreversible enzyme-activated inhibitor of GABA-transaminase; RN given refers to parent cpd without isomeric designation
Names & identifiers
- Preferred name
- Isogabaculine
- IUPAC
- 3-aminocyclohexa-1,5-diene-1-carboxylic acid
- English name
- 1,5-Cyclohexadiene-1-carboxylicacid,3-amino-(9CI)
- Molecular formula
- C7H9NO2
- Molecular weight
- 139.15
Names & synonyms
Isogabaculine71225-88-21,5-Cyclohexadiene-1-carboxylic acid, 3-amino-3-Aminocyclohex-1,5-dienylcarboxylic acidRefChem:1493643-Aminocyclohexa-1,5-dienecarboxylic acid3-aminocyclohexa-1,5-diene-1-carboxylic acid(-)-3-Aminocyclohexa-1,5-dienecarboxylic acid70249-37-5SCHEMBL11425852DTXSID50991535AKOS006351154
Show more names
DB-267632
Database identifiers
- CAS
71225-88-2- PubChem CID
- 189764
- DTXSID
DTXSID50991535- Nikkaji
- J239.797H
Properties
Computed structural propertiesFilling in
- XLogP
- -2.2
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 206
Physicochemical properties
- Boiling point
- 302.1 · 302.1±42.0 °C(Predicted)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- pka
- 3.92 · 3.92±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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