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| CAS No.: | 6700-39-6 |
|---|---|
| Name: | ISOPRENALINE SULFATE |
| Molecular Structure: | |
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| Formula: | 2C11H17NO3.2H2O.H2O4S |
| Molecular Weight: | 556.63 |
| Synonyms: | ISOPRENALINE SULFATE;1,2-Benzenediol, 4-(1-hydroxy-2-((methylethyl)amino)ethyl)-, sulfate (2:1) (salt), dihydrate;3,4-Dihydroxy-alpha-((isopropylamino)methyl)benzyl alcohol sulfate (2:1) (salt) dihydrate;Isoproterenol dl-form sulfate dihydrate;Isoproterenol sulfate hydrate;Luf-Iso;Medihaler Iso;1,2-Benzenediol, 4-(1-hydroxy-2-((methylethyl)amino)ethyl)-, sulfate (2:1) (salt), dihydrate; |
| EINECS: | 206-085-2 |
| Density: | 130 °C |
| Melting Point: | 130°C |
| Boiling Point: | 417.5°C at 760 mmHg |
| Flash Point: | 179.7°C |
| Appearance: | white fine crystalline powder |
| Hazard Symbols: |
 Xn
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| Risk Codes: | R22 |
| PSA: | 246.88000 |
| LogP: | 3.33960 |
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Specification
The Isoproterenol sulfate hydrate, with the CAS registry number 6700-39-6, is also known as 1,2-Benzenediol, 4-(1-hydroxy-2-((methylethyl)amino)ethyl)-, sulfate (2:1) (salt), dihydrate. This chemical's molecular formula is 2C11H17NO3.2H2O.H2O4S and molecular weight is 556.63. Its IUPAC name is called 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol; sulfuric acid; dihydrate. This chemical is white fine crystalline powder. This chemical's classification code is Bronchodilator.
Physical properties of Isoproterenol sulfate hydrate: (1)H-Bond Donor: 12; (2)H-Bond Acceptor: 14; (3)Rotatable Bond Count: 8; (4)Tautomer Count: 27; (5)Exact Mass: 556.230195; (6)MonoIsotopic Mass: 556.230195; (7)Topological Polar Surface Area: 230; (8)Heavy Atom Count: 37; (9)Formal Charge: 0; (10)Complexity: 268; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 0; (13)Undefined Atom StereoCenter Count: 2; (14)Defined Bond StereoCenter Count: 0; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 5.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)NCC(C1=CC(=C(C=C1)O)O)O.CC(C)NCC(C1=CC(=C(C=C1)O)O)O.O.O.OS(=O)(=O)O
(2)InChI: InChI=1S/2C11H17NO3.H2O4S.2H2O/c2*1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;1-5(2,3)4;;/h2*3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4);2*1H2
(3)InChIKey: CUQPTVCVZLUXJB-UHFFFAOYSA-N