12-Azaniumyldodecanoate
Basic information
- CAS
693-57-2- Standard SMILES
[NH3+]CCCCCCCCCCCC(=O)[O-]- InChIKey
PBLZLIFKVPJDCO-UHFFFAOYSA-N- Molecular formula
- C12H25NO2
- Average molar mass
- 215.33 g/mol
- Monoisotopic mass
- 215.18852904
Overview
12-aminododecanoic acid has been reported in Pseudomonas with data available.
Names & identifiers
- Preferred name
- 12-Azaniumyldodecanoate
- IUPAC
- 12-azaniumyldodecanoate
- English name
- 12-Aminododecanoic acid
- Molecular formula
- C12H25NO2
- Molecular weight
- 215.33
Names & synonyms
12-AMINOLAURIC ACID12-Ado-OHH-12-ADO-OHNH2-(CH2)11-COOH12-AminolauricAci12-AminolauricAcid,98%12-Aminolauric Acid >12-Aminododecanic Acid12-Aminododecanoic acidDODECANOICACID,12-AMINO-
Database identifiers
- CAS
693-57-2- PubChem CID
- 6997239
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 67.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 10
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 143
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Amino fatty acids [FA0110]
Physicochemical properties
- Melting point
- 185 · 185-187 °C (lit.)
- Boiling point
- 349.7 · 349.7±15.0 °C(Predicted)
- Density
- 0.957 · 0.957±0.06 g/cm3(Predicted)
- vapor pressure
- 0 Pa · 0Pa at 25℃
- Flash point
- 280 °C · 280 °C
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Aqueous Acid (Slightly), Aqueous Base (Slightly)
- form
- Solid
- pka
- 1 · pK1: 4.648(+1) (25°C)
- color
- White to Off-White
- Water Solubility
- 137 mg/L · 137mg/L at 20℃
- BRN
- 907502 · 907502
- Major Application
- peptide synthesis
- InChI
- 1S/C12H25NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11,13H2,(H,14,15)
- InChIKey
- PBLZLIFKVPJDCO-UHFFFAOYSA-N
- SMILES
- NCCCCCCCCCCCC(O)=O
- LogP
- -0.607 at · -0.607 at 24.6℃
- CAS DataBase Reference
- 693 · 693-57-2(CAS DataBase Reference)
- FDA UNII
- 9042 RP777G · 9042RP777G
- EPA Substance Registry System
- 12 · 12-Aminolauric acid (693-57-2)
- UNSPSC Code
- 12352209 · 12352209
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Warning
- Hazard statements
- 373 · H373
- Precautionary statements
- 260 · P260-P314-P501
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39-24/25
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29224999 · 29224999
- Storage Class
- 11 · 11 - Combustible Solids
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29224999
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- safety_code
- 26-36/37/39-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H373
- REACH Registrations
- Active
- Precautionary statements
- P260-P314-P501
Chemistry & industry
Applications
Description12-Aminododecanoic acid is an alkane chain with terminal carboxlic acid and amine groups. The compound can be used as a PROTAC linker in the synthesis of PROTACs. The amino group (NH2) is reactive with carboxylic acids, activated NHS esters, carbonyls (ketone, aldehyde) etc. The terminal carboxylic acid can react with primary amine groups of activated NHS ester to form a stable amide bond.
Uses12-Aminolauric Acid is an amino acid used as a reagent in organic synthesis of several compounds including phenylbutazone which is a new long-acting agent which displays improved pharmacokinectics based on human serum albumin as a drug carrier.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: 12-aminododecanoic acid is an omega-amino fatty acid that is dodecanoic acid in which one of the terminal amino hydrogens has been replaced by an amino group. It has a role as a bacterial metabolite. It is an omega-amino fatty acid and a medium-chain fatty acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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