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67753-30-4 molecular structure
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(1R,9R,10S)-17-(cyclobutylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

ChemBase ID: 176077
Molecular Formular: C21H27NO3
Molecular Mass: 341.44398
Monoisotopic Mass: 341.19909373
SMILES and InChIs

SMILES:
c1(cc2c(cc1)C[C@@H]1[C@]3([C@@]2(CC(=O)CC3)CCN1CC1CCC1)O)O
Canonical SMILES:
O=C1CC[C@@]2([C@@]3(C1)CCN([C@@H]2Cc1c3cc(O)cc1)CC1CCC1)O
InChI:
InChI=1S/C21H27NO3/c23-16-5-4-15-10-19-21(25)7-6-17(24)12-20(21,18(15)11-16)8-9-22(19)13-14-2-1-3-14/h4-5,11,14,19,23,25H,1-3,6-10,12-13H2/t19-,20-,21-/m1/s1
InChIKey:
OWDXIYLQFRANQT-NJDAHSKKSA-N

Cite this record

CBID:176077 http://www.chembase.cn/molecule-176077.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,9R,10S)-17-(cyclobutylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
IUPAC Traditional name
(1R,9R,10S)-17-(cyclobutylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
Synonyms
17-(Cyclobutylmethyl)-3,14-dihydroxy-morphinan-6-one
6-Oxo (-)-Butorphanol
CAS Number
67753-30-4
PubChem SID
164231987
PubChem CID
57088644

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O869935 external link Add to cart
PubChem 57088644 external link
Data Source Data ID Price
TRC
O869935 external link Add to cart Please log in.
Data Source Data ID
PubChem 57088644 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.94207  H Acceptors
H Donor LogD (pH = 5.5) -0.9003724 
LogD (pH = 7.4) 0.42814243  Log P 1.8453177 
Molar Refractivity 96.5624 cm3 Polarizability 37.776455 Å3
Polar Surface Area 60.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid 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 - O869935 external link
(-)-Butorphanol intermediate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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