Home > Compound List > Compound details
118-08-1 molecular structure
click picture or here to close

(3S)-6,7-dimethoxy-3-[(5R)-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-dihydro-2-benzofuran-1-one

ChemBase ID: 130401
Molecular Formular: C21H21NO6
Molecular Mass: 383.39454
Monoisotopic Mass: 383.1368874
SMILES and InChIs

SMILES:
O=C1O[C@@H](c2ccc(OC)c(OC)c12)[C@@H]1N(C)CCc2c1cc1OCOc1c2
Canonical SMILES:
COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2
InChI:
InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1
InChIKey:
JZUTXVTYJDCMDU-MOPGFXCFSA-N

Cite this record

CBID:130401 http://www.chembase.cn/molecule-130401.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-6,7-dimethoxy-3-[(5R)-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-dihydro-2-benzofuran-1-one
IUPAC Traditional name
hydrastine
Synonyms
Hydrastine
(3S)-6,7-Dimethoxy-3-[(5R)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-1(3H)-isobenzofuranone
Hydrastine
(-)-Hydrastine
(1R,9S)-β-Hydrastine
l-Hydrastine
β-Hydrastine
(-)-β-Hydrastine
CAS Number
118-08-1
PubChem SID
162224680
PubChem CID
197835
CHEMBL
497942
Chemspider ID
171234
Unique Ingredient Identifier
8890V3217X
Wikipedia Title
Hydrastine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
TRC
H675701 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.781298  H Acceptors
H Donor LogD (pH = 5.5) 0.8118249 
LogD (pH = 7.4) 2.4206343  Log P 2.7383814 
Molar Refractivity 100.6129 cm3 Polarizability 39.22748 Å3
Polar Surface Area 66.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Excretion
Renal expand Show data source
Metabolism
Hepatic expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - H675701 external link
Inhibitor of Dopamine biosynthesis.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Jones, D., et al.: Drug Metab. Disposition, 35, 1466 (2007)
  • • Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2007)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle