Home > Compound List > Compound details
350818-62-1 molecular structure
click picture or here to close

[(2R)-3-carboxy-2-hydroxypropyl](2H3)methyldimethylazanium chloride

ChemBase ID: 136187
Molecular Formular: C7H16ClNO3
Molecular Mass: 197.65984
Monoisotopic Mass: 197.08187106
SMILES and InChIs

SMILES:
C[N+](C)(C)C[C@@H](CC(=O)O)O.[Cl-]
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:136187 http://www.chembase.cn/molecule-136187.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R)-3-carboxy-2-hydroxypropyl](2H3)methyldimethylazanium chloride
IUPAC Traditional name
[(2R)-3-carboxy-2-hydroxypropyl](2H3)methyldimethylazanium chloride
Synonyms
L-Carnitine-(methyl-d3) hydrochloride
L-Carnitine-methyl-d3 hydrochloride
L-肉毒碱-甲基-d3 盐酸盐
L-肉毒碱-(甲基-d3) 盐酸盐
CAS Number
350818-62-1
MDL Number
MFCD09842647
PubChem SID
162230458
PubChem CID
71309656

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
616737 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309656 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)
Mass Shift
M+3 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 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
Purity
98% (CP) expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 200.62 by atom % calculation expand Show data source
Linear Formula
CD3(CH3)2N+CH2CH(OH)CH2CO2H Cl- expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 616737 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle