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118111-51-6 molecular structure
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(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one hydrobromide

ChemBase ID: 130992
Molecular Formular: C22H30BrNO3
Molecular Mass: 436.3825
Monoisotopic Mass: 435.14090583
SMILES and InChIs

SMILES:
COc1cccc2c1[C@]13CCN([C@@H](C2)[C@@]1(CCC(=O)C3)OC)CC1CC1.Br
Canonical SMILES:
CO[C@]12CCC(=O)C[C@]32CCN([C@H]1Cc1c3c(OC)ccc1)CC1CC1.Br
InChI:
InChI=1S/C22H29NO3.BrH/c1-25-18-5-3-4-16-12-19-22(26-2)9-8-17(24)13-21(22,20(16)18)10-11-23(19)14-15-6-7-15;/h3-5,15,19H,6-14H2,1-2H3;1H/t19-,21-,22-;/m1./s1
InChIKey:
UXENCGOPJHTEEV-NCBCLDNOSA-N

Cite this record

CBID:130992 http://www.chembase.cn/molecule-130992.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one hydrobromide
IUPAC Traditional name
cyprodime hydrobromide
Synonyms
(–)-N-(Cyclopropylmethyl)-4,14-dimethoxymorphinan-6-one hydrobromide
Cyprodime hydrobromide
CAS Number
118111-51-6
MDL Number
MFCD00153789
PubChem SID
162225270
24892419
PubChem CID
53326806

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C153 external link Add to cart Please log in.
Data Source Data ID
PubChem 53326806 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 101.1949 cm3 Polarizability 39.76319 Å3
Polar Surface Area 38.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 17.785461 
H Acceptors H Donor
LogD (pH = 5.5) -0.43973088  LogD (pH = 7.4) 1.098825 
Log P 2.8128219 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: soluble12 mg/mL expand Show data source
ethanol: soluble expand Show data source
H2O: insoluble expand Show data source
Apperance
white solid expand Show data source
Optical Rotation
[α]20/D -82.9°, c = 1.03 in 95% ethanol(lit.) 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
Purity
>96% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C153 external link
Biochem/physiol Actions
Selective μ opioid receptor antagonist.
Caution
Photosensitive

REFERENCES

REFERENCES

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PATENTS

PATENTS

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