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58786-99-5 molecular structure
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(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol; (2R,3R)-2,3-dihydroxybutanedioic acid

ChemBase ID: 131474
Molecular Formular: C25H35NO8
Molecular Mass: 477.5473
Monoisotopic Mass: 477.23626709
SMILES and InChIs

SMILES:
c1cc2c(cc1O)[C@@]13CCCC[C@]1([C@H](C2)N(CC3)CC1CCC1)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
Canonical SMILES:
OC(=O)[C@@H]([C@H](C(=O)O)O)O.Oc1ccc2c(c1)[C@]13CCCC[C@]3([C@H](C2)N(CC1)CC1CCC1)O
InChI:
InChI=1S/C21H29NO2.C4H6O6/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15;5-1(3(7)8)2(6)4(9)10/h6-7,13,15,19,23-24H,1-5,8-12,14H2;1-2,5-6H,(H,7,8)(H,9,10)/t19-,20+,21-;1-,2-/m11/s1
InChIKey:
GMTYREVWZXJPLF-BTVKVFNOSA-N

Cite this record

CBID:131474 http://www.chembase.cn/molecule-131474.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol; (2R,3R)-2,3-dihydroxybutanedioic acid
IUPAC Traditional name
L(+)-tartaric acid; butorphanol
Synonyms
L-N-Cyclobutylmethyl-3,14-dihydroxymorphinan (+)-tartrate salt
Butorphanol (+)-tartrate salt
CAS Number
58786-99-5
EC Number
261-443-5
MDL Number
MFCD00214257
PubChem SID
162225752
24892126
PubChem CID
5462346

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B9156 external link Add to cart Please log in.
Data Source Data ID
PubChem 5462346 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.864343  H Acceptors
H Donor LogD (pH = 5.5) 0.16574237 
LogD (pH = 7.4) 0.8131535  Log P 2.8903294 
Molar Refractivity 95.921 cm3 Polarizability 37.629734 Å3
Polar Surface Area 43.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
RTECS
QC7795000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
63-22 expand Show data source
Safety Statements
22-26-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H361 expand Show data source
GHS Precautionary statements
P281 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Drug Control
USDEA Schedule IV; psychotrope; regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... OPRK1(4986), OPRM1(4988) expand Show data source
Purity
≥99% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B9156 external link
Biochem/physiol Actions
κ/μ opioid receptor agonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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