Basic information
- CAS
5936-28-7- Standard SMILES
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3.Cl- InChIKey
URBFHJWLYXILMP-VOMIJIAVSA-N- Molecular formula
- C21H22ClNO6
- Average molar mass
- 419.9 g/mol
- Monoisotopic mass
- 419.1135651
Overview
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Names & identifiers
- Preferred name
- 1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-[(5R)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-, hydrochloride (1:1), (3S)-
- IUPAC
- (3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one;hydrochloride
- English name
- (+)-B-HYDRASTINE HCL
- Molecular formula
- C21H22ClNO6
- Molecular weight
- 419.86
Names & synonyms
1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-((5R)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-, hydrochloride (1:1), (3S)-1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-[(5R)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-, hydrochloride (1:1), (3S)-RefChem:408852Hydrastine hydrochloride5936-28-7Hydrastine HClbeta-Hydrastine hydrochloride562PDC2I9K(3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one;hydrochloride(+)-B-HYDRASTINE HCLHydrastinhydrochloridPrestwick_262
Show more names
HydrastineHCl(+)-B-HYDRASTINEHCLHYDRASTINE HCL, (+)-B-ISOCORYNE HYDROCHLORIDE(+)-BETA-HYDRASTINE HCLHYDRASTINE HCl, (+)-B-(P)beta-hydrastinehydrochloride
Hydrastine hydrochloride CRSMLS002153888SCHEMBL1374184CHEMBL1256988SCHEMBL30213368DTXSID40974771URBFHJWLYXILMP-VOMIJIAVSA-N(+)-beta-Hydrastine hydrochloride
Properties
Computed structural properties
- Topological polar surface area
- 66.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 601
Physicochemical properties
- Melting point
- 115 °C · 115°C
- alpha
- 17 · D17 +127° (c = 4 in dil HCl)
- storage temp.
- 20 °C · −20°C
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C21H21NO6.ClH/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;1H/t18-,19+;/m1./s1
- InChIKey
- URBFHJWLYXILMP-VOMIJIAVSA-N
- SMILES
- Cl.COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5cc34
- FDA UNII
- 562 PDC2I9K · 562PDC2I9K
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P501
- Hazard Codes
- Xn
- Risk Statements
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
- wgk
- WGK 3
- rtecs
- MU6125000
- ridadr
- 1544
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- hazard_class
- 6.1(b)
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Applications
UsesHydrastine hydrochloride EP Reference standard, intended for use in laboratory tests only as specifically prescribed in the European Pharmacopoeia.
Suppliers3 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
南京世洲生物科技有限公司13675144456 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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