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461-06-3 molecular structure
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[(2R)-3-carboxy-2-hydroxypropyl]trimethylazanium

ChemBase ID: 2374
Molecular Formular: C7H16NO3+
Molecular Mass: 162.20684
Monoisotopic Mass: 162.11301838
SMILES and InChIs

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

Cite this record

CBID:2374 http://www.chembase.cn/molecule-2374.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R)-3-carboxy-2-hydroxypropyl]trimethylazanium
IUPAC Traditional name
(R)-carnitinium
Synonyms
(3-Carboxy-2-(R)-Hydroxy-Propyl)-Trimethyl-Ammonium
CAS Number
461-06-3
PubChem SID
160965825
46504891
PubChem CID
10918

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
DrugBank DB02648 external link
PubChem 10918 external link
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
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 
Log P -2.75  LOG S -1.48 
Solubility (Water) 6.58e+00 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB02648 external link
Item Information
Drug Groups experimental
Description Constituent of striated muscle and liver. It is used therapeutically to stimulate gastric and pancreatic secretions and in the treatment of hyperlipoproteinemias. [PubChem]
External Links
RxList

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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