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38910-73-5 molecular structure
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(2Z)-but-2-enedioic acid 3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl propanoate

ChemBase ID: 130775
Molecular Formular: C25H31NO6
Molecular Mass: 441.51674
Monoisotopic Mass: 441.21513772
SMILES and InChIs

SMILES:
CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CNC.C(=C\C(=O)O)\C(=O)O
Canonical SMILES:
OC(=O)/C=C\C(=O)O.CNCC(C(c1ccccc1)(Cc1ccccc1)OC(=O)CC)C
InChI:
InChI=1S/C21H27NO2.C4H4O4/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18;5-3(6)1-2-4(7)8/h5-14,17,22H,4,15-16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey:
HCQPFYNZJNOOKN-BTJKTKAUSA-N

Cite this record

CBID:130775 http://www.chembase.cn/molecule-130775.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-but-2-enedioic acid 3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl propanoate
IUPAC Traditional name
maleic acid; norpropoxyphene
Synonyms
α-[1-Methyl-2-(methylamino)ethyl]-α-phenylbenzeneethanol Propanoate Ester (2Z)-2-Butenedioate Salt
Nor Propoxyphene Maleate Salt
D-Norpropoxyphene maleate salt
1,2-二苯基-3-甲基-4-(甲胺基)-2-丁基丙酸酯
D-去甲丙氧芬 马来酸盐
CAS Number
38910-73-5
MDL Number
MFCD00079481
PubChem SID
162225053
PubChem CID
45040128

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45040128 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2929844  LogD (pH = 7.4) 1.8744295 
Log P 4.5191073  Molar Refractivity 97.5859 cm3
Polarizability 38.82002 Å3 Polar Surface Area 38.33 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
144-147°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N825700 external link
The analgetic metabolite of Propoxyphene (P831500).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Wu, C., et al.: Exp. Physiol., 82, 261 (1997)
  • • Taylor, R., et al.: Clin. Chem., 48, 1511 (1997)
  • • Tagliacozzi, D., et al.: Clin. Chem. Lab. Med., 41, 1633 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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