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858517-21-2 molecular structure
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(4aR,10bR)-2H,3H,4H,4aH,5H,6H,10bH-naphtho[1,2-b]morpholin-9-ol hydrochloride

ChemBase ID: 169705
Molecular Formular: C12H16ClNO2
Molecular Mass: 241.71394
Monoisotopic Mass: 241.08695644
SMILES and InChIs

SMILES:
C1CN[C@H]2[C@H](O1)c1c(CC2)ccc(c1)O.Cl
Canonical SMILES:
Oc1ccc2c(c1)[C@H]1OCCN[C@@H]1CC2.Cl
InChI:
InChI=1S/C12H15NO2.ClH/c14-9-3-1-8-2-4-11-12(10(8)7-9)15-6-5-13-11;/h1,3,7,11-14H,2,4-6H2;1H/t11-,12-;/m1./s1
InChIKey:
ZSTHSLBOCJXONG-MNMPKAIFSA-N

Cite this record

CBID:169705 http://www.chembase.cn/molecule-169705.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aR,10bR)-2H,3H,4H,4aH,5H,6H,10bH-naphtho[1,2-b]morpholin-9-ol hydrochloride
IUPAC Traditional name
(4aR,10bR)-2H,3H,4H,4aH,5H,6H,10bH-naphtho[1,2-b]morpholin-9-ol hydrochloride
Synonyms
(4aR,10bR)- 3,4,4a,5,6,10b-Hexahydro-2H-Naphth[1,2-b]-1,4-oxazin-9-ol, Hydrochloride
(+)-3,4,4a,5,6,10b-Hexahydro-2H-naphtho[1,2-b][1,4]oxazin-9-ol Hydrochloride
CAS Number
858517-21-2
PubChem SID
162263837
PubChem CID
57369953

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H294075 external link Add to cart
PubChem 57369953 external link
Data Source Data ID Price
TRC
H294075 external link Add to cart Please log in.
Data Source Data ID
PubChem 57369953 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.692484  H Acceptors
H Donor LogD (pH = 5.5) -1.026157 
LogD (pH = 7.4) 0.6937978  Log P 1.4576133 
Molar Refractivity 57.6124 cm3 Polarizability 22.65615 Å3
Polar Surface Area 41.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ethanol expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White to Light Brown Solid expand Show data source
Melting Point
310-315°C (dec.) expand Show data source
Storage Condition
-20°C Freezer 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 - H294075 external link
A dopamine agonist. This compound has been used as a precursor for the PET radiotracer, 11C-(+)-4-Propyl-3,4,4a,5,6,10b-hexahydro-2H-naphtho[1,2-b][1,4]oxazin-9-ol.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Dijkstra, D., et al.: J. Med. Chem., 45, 3022 (2002)
  • • Wilson, A.A. et al.: J. Med. Chem., 48, 4153 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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