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6645-46-1 molecular structure
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[(2R)-3-carboxy-2-hydroxypropyl]trimethylazanium chloride

ChemBase ID: 105896
Molecular Formular: C7H16ClNO3
Molecular Mass: 197.65984
Monoisotopic Mass: 197.08187106
SMILES and InChIs

SMILES:
[Cl-].C[N+](C)(C)C[C@H](O)CC(=O)O
Canonical SMILES:
O[C@@H](C[N+](C)(C)C)CC(=O)O.[Cl-]
InChI:
InChI=1S/C7H15NO3.ClH/c1-8(2,3)5-6(9)4-7(10)11;/h6,9H,4-5H2,1-3H3;1H/t6-;/m1./s1
InChIKey:
JXXCENBLGFBQJM-FYZOBXCZSA-N

Cite this record

CBID:105896 http://www.chembase.cn/molecule-105896.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R)-3-carboxy-2-hydroxypropyl]trimethylazanium chloride
IUPAC Traditional name
(R)-carnitinium chloride
Synonyms
L-Carnitine hydrochloride
(-)-β-Hydroxy-γ-(trimethylammonio)butyrate
1-propanaminium-3-carboxy-2-hydroxy-N,N,N-trimethyl hydroxide
[-]-β-Hydroxy-β-trimethylaminobutyric acid
Vitamin BT
L-CARNITINE HYDROCHLORIDE
(-)-β-羟基-γ-(三甲铵)丁酸
维生素 BT
L-肉毒碱 盐酸盐
CAS Number
6645-46-1
EC Number
229-663-6
MDL Number
MFCD00066100
PubChem SID
162086866
24892966
24892246
PubChem CID
656657

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 656657 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1961756  H Acceptors
H Donor LogD (pH = 5.5) -4.134386 
LogD (pH = 7.4) -4.1171994  Log P -4.887506 
Molar Refractivity 52.6482 cm3 Polarizability 16.279417 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
142°C (dec.) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
BP2979100 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~98% expand Show data source
≥97% expand Show data source
≥98% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Biological Source
from equine muscle expand Show data source
synthetic expand Show data source
Linear Formula
(CH3)3N+CH2CH(OH)CH2CO2H · Cl- expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C0283 external link
Biochem/physiol Actions
Carnitine is a quaternary amine that occurs naturally in most mammalian tissue. It is present in relatively high concentrations in skeletal muscle and heart where it is involved in regulating energy metabolism. It shifts glucose metabolism from glycolysis to glycogen storage and enhances the transport of long chain fatty acids into the mitochondria where they are oxidized for energy production.
Packaging
10 mg in autosmp vl
Sigma Aldrich - C7518 external link
Biochem/physiol Actions
肉毒碱是季铵,天然存在于大多数哺乳动物组织中。它在骨骼肌和心脏中参与能量代谢调控,浓度相对较高。它可将葡萄糖代谢由糖酵解转移至糖原储存,并促进长链脂肪酸向线粒体转运,使其在线粒体氧化产生能量。
Sigma Aldrich - 861855 external link
Biochem/physiol Actions
Carnitine is a quaternary amine that occurs naturally in most mammalian tissue. It is present in relatively high concentrations in skeletal muscle and heart where it is involved in regulating energy metabolism. It shifts glucose metabolism from glycolysis to glycogen storage and enhances the transport of long chain fatty acids into the mitochondria where they are oxidized for energy production.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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