6-Amino-2-oxohexanoate
Basic information
- CAS
10606-14-1- Standard SMILES
[NH3+]CCCCC(=O)C(=O)[O-]- InChIKey
GWENQMVPLJAMAE-UHFFFAOYSA-N- Molecular formula
- C6H11NO3
- Average molar mass
- 145.16 g/mol
- Monoisotopic mass
- 145.07389321
Overview
6-amino-2-oxohexanoic acid zwitterion is zwitterionic form of 6-amino-2-oxohexanoic acid arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a 6-amino-2-oxohexanoic acid.
Names & identifiers
- Preferred name
- 6-Amino-2-oxohexanoate
- IUPAC
- 6-azaniumyl-2-oxohexanoate
- English name
- omega-Amino-alpha-ketocaproic acid
- Molecular formula
- C6H11NO3
- Molecular weight
- 145.16
Names & synonyms
6-Amino-2-oxohexanoatealpha-ketolysinealpha-keto-epsilon-aminocaproatealpha-keto-epsilon-aminohexanoate6-ammonio-2-oxohexanoate6-azaniumyl-2-oxohexanoateCHEBI:581836-amino-2-oxohexanoic acid zwitterionHexanoic acid, 6-amino-2-oxo-omega-Amino-alpha-ketocaproic acidepsilon-Amino-alpha-oxohexanoic acid
Database identifiers
- CAS
10606-14-1- PubChem CID
- 25201239
- ChEBI
CHEBI:58183
Properties
Computed structural properties
- XLogP
- -2.3
- Topological polar surface area
- 84.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 127
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 215 · 215-216℃ (decomposition)
- Boiling point
- 264.3 · 264.3±23.0 °C(Predicted)
- Density
- 1.18 · 1.180±0.06 g/cm3(Predicted)
- pka
- 2.51 · 2.51±0.54(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: 6-amino-2-oxohexanoic acid is a 2-oxo monocarboxylic acid and an epsilon-amino acid. It has a role as a human metabolite. It is functionally related to a hexanoic acid. It is a tautomer of a 6-amino-2-oxohexanoic acid zwitterion.
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