Basic information
- CAS
6538-82-5- Standard SMILES
C[N+](C)(C)CC=CC(=O)O.[Cl-]- InChIKey
PUKNFWRLBQXPFL-UHFFFAOYSA-N- Molecular formula
- C7H14ClNO2
- Average molar mass
- 179.64 g/mol
- Monoisotopic mass
- 179.0713064
Names & identifiers
- Preferred name
- 3-Carboxy-N,N,N-trimethylprop-2-en-1-aminium chloride
- IUPAC
- 3-carboxyprop-2-enyl(trimethyl)azanium chloride
- English name
- LEVOCARNITINE RELATED COMPOUND A (100 MG) (3-CARBOXY-N,N,N-TRIMETHYL-2-PROPEN-1-AMINIUM CHLORIDE)
- Molecular formula
- C7H14NO2.Cl
- Molecular weight
- 179.64
Names & synonyms
3-Carboxy-N,N,N-trimethylprop-2-en-1-aminium chloride(2EZ)-4-(Trimethylazaniumyl)but-2-enoic Acid Chloride (Crotonobetaine Hydrochloride)Levocarnitine impurity A CRSSCHEMBL28306872Levocarnitine EP Impurity A Chloride (Z/E Mixture)3-carboxy-n,n,n-trimethyl-2-propen-1-aminiuchlorideLevocarnitine Impurity 1Left-carnitine Impurity AcrotonobetainehydrochlorideLevocarnitine EP Impurity ACrotonoylbetaine hydrochlorideLevocarnitine Related Impurity A
Show more names
Levocarnitine Related CoMpound ALevocarnitine EP Impurity A ChlorideLevocarnitine Impurity A as Chloride
Database identifiers
- CAS
6538-82-5- PubChem CID
- 201677
- EC Number
- 809-507-9
Properties
Computed structural properties
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 144
Physicochemical properties
- Melting point
- 203 · 203-205 °C (decomp)
- storage temp.
- -20 °C · Amber Vial, Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly), Water (Slightly)
- color
- White to Off-White
- Stability
- Hygroscopic, Light Sensitive
- Major Application
- pharmaceutical (small molecule)
- InChI
- InChI=1S/C7H13NO2.ClH/c1-8(2,3)6-4-5-7(9)10;/h4-5H,6H2,1-3H3;1H/b5-4+;
- InChIKey
- PUKNFWRLBQXPFL-FXRZFVDSSA-N
- SMILES
- [N+](C/C=C/C(O)=O)(C)(C)C.[Cl-]
- FDA UNII
- 7 E9C9R1UY · X7E9C9R1UY
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
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
- WGK 3
- hs_code
- 2923900100
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesCrotonobetaine Hydrochloride is HCl salt of Crotonobetaine (C818800) which is a trimethylammonium compound that can be converted into L-Carnitine by Escherichia coli via stereoselective hydration. Levocarnitine USP Related Compound A.
Upstream & downstream products
Upstream raw materials
Suppliers48 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…