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300576-59-4 molecular structure
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(2R,7R)-6-propyl-3,9-dioxa-6-azatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-13-ol hydrochloride

ChemBase ID: 133297
Molecular Formular: C14H20ClNO3
Molecular Mass: 285.7665
Monoisotopic Mass: 285.11317119
SMILES and InChIs

SMILES:
CCCN1CCO[C@H]2[C@H]1COc1c2cc(cc1)O.Cl
Canonical SMILES:
CCCN1CCO[C@H]2[C@H]1COc1c2cc(cc1)O.Cl
InChI:
InChI=1S/C14H19NO3.ClH/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(11)18-9-12(14)15;/h3-4,8,12,14,16H,2,5-7,9H2,1H3;1H/t12-,14-;/m1./s1
InChIKey:
DCFXOTRONMKUJB-QMDUSEKHSA-N

Cite this record

CBID:133297 http://www.chembase.cn/molecule-133297.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,7R)-6-propyl-3,9-dioxa-6-azatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-13-ol hydrochloride
IUPAC Traditional name
(2R,7R)-6-propyl-3,9-dioxa-6-azatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-13-ol hydrochloride
Synonyms
R(–)-(4aS,10bS)-3,4,4a,10b-Tetrahydro-4-propyl-2H,5H-[1]benzopyrano-[4,3-b]-1,4-oxazin-9-ol
R(-)-PD 128,908 hydrochloride
(+)-PD 128,907 hydrochloride
(+)-(4aR,10bR)-3,4,4a,10b-Tetrahydro-4-propyl-2H,5H-[1]benzopyrano[4,3-b]-1,4-oxazin-9-ol hydrochloride
trans-(±)-3,4,4a,10b-Tetrahydro-4-propyl-2H,5H-[1]benzopyrano[4,3-b]-1,4-oxazin-9-ol hydrochloride
PD 125,530
(±)-PD 128,907 hydrochloride
CAS Number
300576-59-4
112960-16-4
MDL Number
MFCD00210210
PubChem SID
24898264
162227574
24277928
24278667
PubChem CID
11957668

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11957668 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.764227  H Acceptors
H Donor LogD (pH = 5.5) 1.0944237 
LogD (pH = 7.4) 2.0171788  Log P 2.0622451 
Molar Refractivity 68.7633 cm3 Polarizability 27.096233 Å3
Polar Surface Area 41.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO: soluble18 mg/mL expand Show data source
ethanol: >10 mg/mL expand Show data source
H2O: >5 mg/mL expand Show data source
H2O: soluble9 mg/mL expand Show data source
Apperance
off-white solid expand Show data source
white solid expand Show data source
Optical Rotation
[α]21/D -67.2°, c = 0.1 in methanol(lit.) expand Show data source
Storage Condition
protect from light 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
Gene Information
human ... DRD3(1814) expand Show data source
Purity
>97% expand Show data source
≥98% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P183 external link
Biochem/physiol Actions
Selective D3 dopamine receptor agonist.
Caution
Light sensitive
Legal Information
Manufactured and sold with the permission of Warner-Lambert Company.
Sigma Aldrich - P201 external link
Biochem/physiol Actions
Selective D3 dopamine receptor agonist; less active enantiomer of S(+)-PD 128,907 hydrochloride.
Caution
Light sensitive.
Legal Information
Manufactured and sold with the permission of Warner-Lambert Company.
Sigma Aldrich - P216 external link
Biochem/physiol Actions
Selective D3 dopamine receptor agonist.
Caution
Light sensitive.
Legal Information
Manufactured and sold with the permission of Warner-Lambert Company.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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