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272788-02-0 molecular structure
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(2R,3R)-2,3-bis(4-methylbenzoyloxy)butanedioic acid; 1-[(1S)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol

ChemBase ID: 179481
Molecular Formular: C37H45NO10
Molecular Mass: 663.7539
Monoisotopic Mass: 663.30434665
SMILES and InChIs

SMILES:
c1cc(ccc1[C@H](C1(CCCCC1)O)CN(C)C)OC.OC(=O)[C@@H]([C@H](C(=O)O)OC(=O)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C
Canonical SMILES:
OC(=O)[C@@H]([C@H](C(=O)O)OC(=O)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C.COc1ccc(cc1)[C@H](C1(O)CCCCC1)CN(C)C
InChI:
InChI=1S/C20H18O8.C17H27NO2/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;1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);7-10,16,19H,4-6,11-13H2,1-3H3/t15-,16-;16-/m11/s1
InChIKey:
JFYLKWUYWDBONP-ZAOWXVKASA-N

Cite this record

CBID:179481 http://www.chembase.cn/molecule-179481.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; 1-[(1S)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
IUPAC Traditional name
(2R,3R)-2,3-bis(4-methylbenzoyloxy)butanedioic acid; 1-[(1S)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
Synonyms
1-[(1S)-2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol (2R,3R)-2,3-Bis[(4-methylbenzoyl)oxy]butanedioate Salt
S-Venlafaxine-di-p-toluoyl-L-tartrate Salt
CAS Number
272788-02-0
PubChem SID
164235391
PubChem CID
13712523

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC V120010 external link Add to cart
PubChem 13712523 external link
Data Source Data ID Price
TRC
V120010 external link Add to cart Please log in.
Data Source Data ID
PubChem 13712523 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 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
102-103°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - V120010 external link
(+)-Venlafaxine derivative as inhibitor of neuronal monoamine reuptake.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Yardley, J., et al.: J. Med. Chem., 33(10)
  • • 2899(10)
  • • Muth, E., et al.: Drug Dev. Res., 23(10)
  • • 191 (10)
  • • Klamerus, K., et al.: J. Clin. Pharmacol., 32, 716 (10)
  • • Howell, S., et al.: Xenobiotica, 24, 315 (10)
  • • Muth, E., et al.: Drug Dev. Res., 23(2
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PATENTS

PATENTS

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INTERNET

INTERNET

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