Basic information
- CAS
59556-18-2- Standard SMILES
NC1C=CC=C(C(=O)O)C1- InChIKey
KFNRJXCQEJIBER-UHFFFAOYSA-N- Molecular formula
- C7H9NO2
- Average molar mass
- 139.15 g/mol
- Monoisotopic mass
- 139.06332853
Overview
5-aminocyclohexa-1,3-diene-1-carboxylic acid is an alpha,beta-unsaturated monocarboxylic acid that is cyclohexa-1,3-diene-1-carboxylic acid carrying an amino group at position 5. It is a gamma-amino acid and an alpha,beta-unsaturated monocarboxylic acid.
Names & identifiers
- Preferred name
- 3-Amino-2,3-dihydrobenzoic acid
- IUPAC
- 5-aminocyclohexa-1,3-diene-1-carboxylic acid
- English name
- 1,3-Cyclohexadiene-1-carboxylicacid,5-amino-(9CI)
- Molecular formula
- C7H9NO2
- Molecular weight
- 139.15
Names & synonyms
DL-Gabaculine59556-18-23-Amino-2,3-dihydrobenzoic acid5-aminocyclohexa-1,3-diene-1-carboxylic acidGABACULINE, D.L-5-Amino-1,3-cyclohexadiene-1-carboxylic acid3-Amino-4,6-cyclohexadienecarboxylic acidNSC-32950287980-11-81,3-Cyclohexadiene-1-carboxylicacid,5-amino-(9CI)(+-)-Gabaculine(+/-)-Gabaculine
Show more names
Biomol-NT_000232Lopac0_000006BPBio1_000639orb3023211SCHEMBL2024044CHEMBL1394922CHEBI:29585GABACULINE, (+/-)-
Database identifiers
- CAS
59556-18-2、87980-11-8- PubChem CID
- 3445
- DTXSID
DTXSID50868990- ChEMBL
CHEMBL1394922- ChEBI
CHEBI:29585- UNII
- ZK7T58839G
- Nikkaji
- J239.796J
Properties
Computed structural properties
- 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
- 304.6 · 304.6±42.0 °C(Predicted)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- pka
- 3.75 · 3.75±0.20(Predicted)
- FDA UNII
- 7 T58839G · ZK7T58839G
Chemistry & industry
Suppliers1 total
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
Additional notes
DefinitionChEBI: 5-aminocyclohexa-1,3-diene-1-carboxylic acid is an alpha,beta-unsaturated monocarboxylic acid that is cyclohexa-1,3-diene-1-carboxylic acid carrying an amino group at position 5. It is a gamma-amino acid and an alpha,beta-unsaturated monocarboxylic acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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