| Common Name |
3-Aminocaproic acid
| Description |
not found
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29168 (3-Aminocaproic acid)
| Synonyms |
| Value |
Source |
3-AminocaproateHMDB
| Chemical Formlia |
C6H13NO2
| Average Molecliar Weight |
131.1729
| Monoisotopic Molecliar Weight |
131.094628665
| IUPAC Name |
3-aminohexanoic acid
| Traditional Name |
3-aminohexanoic acid
| CAS Registry Number |
Not Available
| SMILES |
CCCC(N)CC(O)=O
| InChI Identifier |
InChI=1S/C6H13NO2/c1-2-3-5(7)4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
| InChI Key |
YIJFIIXHVSHQEN-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic acids and derivatives
| Sub Class |
Carboxylic acids and derivatives
| Direct Parent |
Beta amino acids and derivatives
| Alternative Parents |
Medium-chain fatty acids
Amino fatty acids
Amino acids
Monocarboxylic acids and derivatives
Carboxylic acids
Organopnictogen compounds
Organic oxides
Monoalkylamines
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Beta amino acid or derivatives
Medium-chain fatty acid
Amino fatty acid
Fatty acid
Fatty acyl
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
Primary aliphatic amine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound
| Molecliar Framework |
Aliphatic acyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Not Available
| Biofunction |
Not Available
| Application |
Not Available
| Cellliar locations |
Not Available
| Physical Properties |
| State |
Solid
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility101.0 mg/mLALOGPS
logP-1.9ALOGPS
logP-1.8ChemAxon
logS-0.11ALOGPS
pKa (Strongest Acidic)4.39ChemAxon
pKa (Strongest Basic)10.55ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.25 m3·mol-1ChemAxon
Polarizability14.37 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
Not Available
| Biological Properties |
| Cellliar Locations |
Not Available
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
Not Available
| KNApSAcK ID |
Not Available
| Chemspider ID |
4439748
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29168
| Metagene Link |
HMDB29168
| METLIN ID |
Not Available
| PubChem Compound |
5275645
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: MMAF-OMe
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 9716307
