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| CAS No.: | 81262-93-3 |
|---|---|
| Name: | Procaterol hydrochloride |
| Molecular Structure: | |
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| Formula: | C16H22N2O3.ClH.1/2H2O |
| Molecular Weight: | 381.29 |
| Synonyms: | Procaterol hydrochloride; |
| EINECS: | 263-763-0 |
| Melting Point: | 193-197° (dec) |
| Boiling Point: | 559.1oC at 760 mmHg |
| Flash Point: | 291.9oC |
| PSA: | 85.35000 |
| LogP: | 3.23660 |
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Specification
1. Introduction of Procaterol hydrochloride
Procaterol hydrochloride is a kind of white or off-white powder. The Product Categories of this chemical is Aromatics; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals. The IUPAC Name of Procaterol hydrochloride is 8-hydroxy-5-[(1S,2R)-1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one hydrate dihydrochloride. Besides, it is sparingly soluble in water or methanol, slightly soluble in ethanol. And it should be stored at refrigerator, under inert atmosphere.
2. Properties of Procaterol hydrochloride
Physical properties about Procaterol hydrochloride are:
(1)H-Bond Donor: 11; (2)H-Bond Acceptor: 9; (3)Rotatable Bond Count: 10; (4)Tautomer Count: 11; (5)Exact Mass: 670.290005; (6)MonoIsotopic Mass: 670.290005; (7)Topological Polar Surface Area: 164; (8)Heavy Atom Count: 45; (9)Formal Charge: 0; (10)Complexity: 397; (11)Isotope Atom Count: 0; (12)Defined Atom Stereocenter Count: 4; (13)Undefined Atom Stereocenter Count: 0; (14)Defined Bond Stereocenter Count: 0; (15)Undefined Bond Stereocenter Count: 0; (16)Covalently-Bonded Unit Count: 5.
3. Structure Descriptors of Procaterol hydrochloride
(1)InChI: InChI=1S/2C16H22N2O3.2ClH.H2O/c2*1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15;;;/h2*5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20);2*1H;1H2/t2*12-,16+;;;/m11.../s1
(2)InChIKey: RZKAQAPBCFPJTK-GOPHCVLGSA-N
(3)Canonical SMILES : CCC(C(C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C.CCC(C(C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C.O.Cl.Cl
(4)Isomeric SMILES: CC[C@H]([C@H](C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C.CC[C@H]([C@H](C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C.O.Cl.Cl
4. Uses of Procaterol hydrochloride
Procaterol hydrochloride is a short-acting β2-adrenergic receptor agonist used to treat asthma.