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68935-26-2 molecular structure
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(2R,3R)-2,3-bis(4-methylbenzoyloxy)butanedioic acid; 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine

ChemBase ID: 175116
Molecular Formular: C30H32N2O8
Molecular Mass: 548.58368
Monoisotopic Mass: 548.21586599
SMILES and InChIs

SMILES:
c1cncc(c1)[C@@H]1CCCN1C.c1(ccc(cc1)C(=O)O[C@H]([C@@H](OC(=O)c1ccc(cc1)C)C(=O)O)C(=O)O)C
Canonical SMILES:
OC(=O)[C@@H]([C@H](C(=O)O)OC(=O)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C.CN1CCC[C@H]1c1cccnc1
InChI:
InChI=1S/C20H18O8.C10H14N2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-12-7-3-5-10(12)9-4-2-6-11-8-9/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2,4,6,8,10H,3,5,7H2,1H3/t15-,16-;10-/m10/s1
InChIKey:
GEGPCGHEPLKDLY-VZOQACJPSA-N

Cite this record

CBID:175116 http://www.chembase.cn/molecule-175116.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R)-2,3-bis(4-methylbenzoyloxy)butanedioic acid; 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
IUPAC Traditional name
(2R,3R)-2,3-bis(4-methylbenzoyloxy)butanedioic acid; nicoderm CQ
Synonyms
S-(-)-3-(1-Methyl-2-pyrrolidinyl)pyridinium (+)-Di-p-toluoyl Tartrate
S-(-)-Nicotine Di-p-Toluoyl-D-Tartrate Salt
CAS Number
68935-26-2
PubChem SID
164231026
PubChem CID
71751008

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N422001 external link Add to cart
PubChem 71751008 external link
Data Source Data ID Price
TRC
N422001 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751008 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8210018  H Acceptors
H Donor LogD (pH = 5.5) 0.7829022 
LogD (pH = 7.4) -1.8656341  Log P 4.1886425 
Molar Refractivity 95.9398 cm3 Polarizability 37.12853 Å3
Polar Surface Area 127.2 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ethanol (25 mg/ 0.5 ml yields clear solution in Ethanol) expand Show data source
Water expand Show data source
Apperance
White Powder expand Show data source
Melting Point
148-149°C dec. expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N422001 external link
(-)-Nicotine Di-p-Toluoyl-D-Tartrate is used in the synthesis of optically pure Nicotine.

REFERENCES

REFERENCES

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  • • Aceto, M.D., et al.: J. Med. Chem., 22, 174 (1979)
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PATENTS

PATENTS

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INTERNET

INTERNET

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