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CAS No.: | 5936-28-7 |
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Name: | (+)-B-HYDRASTINE HCL |
Molecular Structure: | |
Formula: | C21H21 N O6 . Cl H |
Molecular Weight: | 419.862 |
Synonyms: | 1(3H)-Isobenzofuranone,6,7-dimethoxy-3-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-,hydrochloride, [S-(R*,S*)]-; 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, (3S)- (9CI); Hydrastine, hydrochloride (8CI);1,3-Dioxolo[4,5-g]isoquinoline, 1(3H)-isobenzofuranone deriv.; (1R,9S)-b-Hydrastine hydrochloride; b-Hydrastine hydrochloride |
Melting Point: | 115°C |
Boiling Point: | 548.8oC at 760 mmHg |
Flash Point: | 285.7oC |
Hazard Symbols: | Xn |
Risk Codes: | R22 |
Safety: | Moderately toxic by ingestion and subcutaneous routes. When heated to decomposition it emits very toxic fumes of NOx and HCl. |
PSA: | 66.46000 |
LogP: | 3.61310 |
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Product Name: Hydrastine hydrochloride (CAS NO.5936-28-7)
Molecular Formula: C21H22ClNO6
Molecular Weight: 419.86g/mol
Mol File: 5936-28-7.mol
Einecs: 227-692-9
Melting Point: 115°C
Boiling point: 548.8 °C at 760 mmHg
Storage Temperature: -20°C
Flash Point: 285.7 °C
Enthalpy of Vaporization: 82.85 kJ/mol
Vapour Pressure: 4.28E-12 mmHg at 25°C
H-Bond Donor: 1
H-Bond Acceptor: 7
Structure Descriptors of Hydrastine hydrochloride (CAS NO.5936-28-7):
IUPAC Name: (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
Canonical SMILES: CN1CCC2=CC3=C(C=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3.Cl
Isomeric SMILES: CN1CCC2=CC3=C(C=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3.Cl
InChI: 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
Product Categories: Alkaloids
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LD50 | oral | 1gm/kg (1000mg/kg) | "Handbook of Analytical Toxicology," Sunshine, I., ed., Cleveland, OH, Chemical Rubber Co., 1969Vol. -, Pg. 57, 1969. | |
rat | LD50 | subcutaneous | 1270mg/kg (1270mg/kg) | "Handbook of Analytical Toxicology," Sunshine, I., ed., Cleveland, OH, Chemical Rubber Co., 1969Vol. -, Pg. 57, 1969. |
Moderately toxic by ingestion and subcutaneous routes. When heated to decomposition it emits very toxic fumes of NOx and HCl.
Safety Information of Hydrastine hydrochloride (CAS NO.5936-28-7):
Hazard Codes: Xn
Risk Statements: 22
22: Harmful if swallowed
Safety Statements: 36
36: Wear suitable protective clothing
RIDADR: 1544
RTECS: MU6125000
HazardClass: 6.1(b)
PackingGroup: III
Hydrastine hydrochloride , its CAS NO. is 5936-28-7, the synonyms are EINECS 227-692-9 ; Hydrastine HCl ; UNII-562PDC2I9K ; beta-Hydrastine hydrochloride .