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16562-14-4 molecular structure
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4,10-dimethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene-3,11-diol

ChemBase ID: 177876
Molecular Formular: C19H21NO4
Molecular Mass: 327.37434
Monoisotopic Mass: 327.14705816
SMILES and InChIs

SMILES:
c1c(c(c2c(c1)CC1N(C2)CCc2c1cc(c(c2)OC)O)OC)O
Canonical SMILES:
COc1cc2CCN3C(c2cc1O)Cc1c(C3)c(OC)c(cc1)O
InChI:
InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3
InChIKey:
JKPISQIIWUONPB-UHFFFAOYSA-N

Cite this record

CBID:177876 http://www.chembase.cn/molecule-177876.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,10-dimethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene-3,11-diol
IUPAC Traditional name
stepholidine
Synonyms
5,8,13,13a-Tetrahydro-3,9-dimethoxy-6H-dibenzo[a,g]quinolizine-2,10-diol
(+/-)-3,9-Dimethoxyberbine-2,10-diol
D,L-Stepholidine
CAS Number
16562-14-4
PubChem SID
164233786
PubChem CID
5290

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC S686600 external link Add to cart
PubChem 5290 external link
Data Source Data ID Price
TRC
S686600 external link Add to cart Please log in.
Data Source Data ID
PubChem 5290 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.813804  H Acceptors
H Donor LogD (pH = 5.5) 2.731901 
LogD (pH = 7.4) 2.8527107  Log P 2.8561866 
Molar Refractivity 92.3909 cm3 Polarizability 35.281284 Å3
Polar Surface Area 62.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dimethyl Sulfoxide expand Show data source
Methanol expand Show data source
Apperance
Pink Solid expand Show data source
Melting Point
120-122°C expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - S686600 external link
A tetrahydroprotoberberine agonist at dopamine D1 and antagonist at D2 receptors. It is used for preventing or treating neural diseases. The neural diseases comprise parkinsonism, schizophrenia and dyskinesia which is produced by L-DOPA or medicine to tre

REFERENCES

REFERENCES

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  • • Smith, B., et al.: Pharm. Res., 17, 1278 (2000)
  • • Shou, M., et al.: Eur. J. Pharm. Sci., 26, 151 (20050, Upton, R., et al.: Clin. Exp. Pharmacol. Physiol., 34, 695 (2000)
  • • Ohno, S., et al.: Drug Metab. Dispos., 37, 32 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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