2-Amino-4,5-hexadienoic acid
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Basic information
- CAS
18751-91-2- Standard SMILES
C=C=CCC(N)C(=O)O- InChIKey
LUYLVPILJAHRJD-UHFFFAOYSA-N- Molecular formula
- C6H9NO2
- Average molar mass
- 127.14 g/mol
- Monoisotopic mass
- 127.06332853
Overview
from Amanita abrupta; RN given refers to cpd without isomeric designation; structure given in first source
Names & identifiers
- Preferred name
- 2-Amino-4,5-hexadienoic acid
- IUPAC
- 2-aminohexa-4,5-dienoic acid
- English name
- 2-amino-4,5-hexadienoic acid
- Molecular formula
- C6H9NO2
- Molecular weight
- 127.14
Names & synonyms
2-aminohexa-4,5-dienoic acid2-Amino-4,5-hexadienoic acid18751-91-29I6FTX863J4,5-Hexadienoic acid, 2-amino-DTXSID00940215RefChem:85156DTXCID101368688Allenic NorleucineUNII-9I6FTX863JSCHEMBL5293605AKOS006341711
Show more names
EN300-6450516Q27272583
Database identifiers
- CAS
18751-91-2- PubChem CID
- 152248
- DTXSID
DTXSID00940215- UNII
- 9I6FTX863J
- Nikkaji
- J2.361.642D
Properties
Computed structural propertiesFilling in
- XLogP
- -2.7
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 147
Physicochemical properties
- Boiling point
- 259.2 · 259.2±30.0 °C(Predicted)
- Density
- 1.059 · 1.059±0.06 g/cm3(Predicted)
- pka
- 2.22 · 2.22±0.10(Predicted)
- FDA UNII
- 9 I6FTX863J · 9I6FTX863J
Chemistry & industry
Applications
UsesAllenic Norleucine is a toxin that is found in mushrooms.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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