Hydrohydrastinine
Basic information
- CAS
494-55-3- Standard SMILES
CN1CCc2cc3c(cc2C1)OCO3- InChIKey
XNZFFRJWTVYMBF-UHFFFAOYSA-N- Molecular formula
- C11H13NO2
- Average molar mass
- 191.23 g/mol
- Monoisotopic mass
- 191.09462866
Names & identifiers
- Preferred name
- Hydrohydrastinine
- IUPAC
- 6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
- English name
- hydrohydrastinine
- Molecular formula
- C11H13NO2
- Molecular weight
- 191.23
Names & synonyms
Hydrohydrastinine494-55-36-Methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolineHydrohydrastinin6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolineMLS0027064897UYL6N5J89CHEMBL2140445NSC-112975UNII-7UYL6N5J89EINECS 207-792-9HYDROHYDRASTININE [MI]
Show more names
6-Methyl-5,6,7,8-tetrahydro-1,3-dioxolo[4,5-g]isoquinoline5,6,7,8-Tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinoline1,2,3,4-Tetrahydro-2-methyl-6,7-methylenedioxyisoquinoline1,3-Dioxolo[4,5-g]isoquinoline, 5,6,7,8-tetrahydro-6-methyl-
orb3210590SCHEMBL1760693SCHEMBL3753428DTXSID80197785BDBM50006638Norhydrastinine,2-dihydro-2-methyl-NSC112975NSC788829
Database identifiers
- CAS
494-55-3、5985-04-6- PubChem CID
- 22301
- DTXSID
DTXSID80197785- ChEMBL
CHEMBL2140445- UNII
- 7UYL6N5J89
- EC Number
- 207-792-9
- Nikkaji
- J6.078J
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 21.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 221
Physicochemical properties
- Melting point
- 66 ° · 66°
- Boiling point
- 752 · bp752 303°
- Density
- 1.1258 · 1.1258 (rough estimate)
- refractive index
- 1.522 · 1.5220 (estimate)
- solubility
- soluble in Methanol
- form
- Solid
- pka
- 8.15 · 8.15±0.20(Predicted)
- color
- Yellow
- FDA UNII
- 7 UYL6N5J89 · 7UYL6N5J89
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesHydrohydrastinine is an intermediate in synthesizing (+/-)-β-Hydrastine (H675690), an inhibitor of Dopamine biosynthesis.
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Compound notes
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