Cas no 630-81-9 (Morphinan-3,6-diol,7,8-didehydro-4,5-epoxy-17-methyl- (5a,6a)-, hydrobromide (1:1))
630-81-9 structure
Product Name:Morphinan-3,6-diol,7,8-didehydro-4,5-epoxy-17-methyl- (5a,6a)-, hydrobromide (1:1)
CAS No:630-81-9
MF:C17H20BrNO3
MW:366.249604225159
CID:510842
PubChem ID:44147069
Update Time:2025-04-19
Morphinan-3,6-diol,7,8-didehydro-4,5-epoxy-17-methyl- (5a,6a)-, hydrobromide (1:1) Chemical and Physical Properties
Names and Identifiers
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- Morphinan-3,6-diol,7,8-didehydro-4,5-epoxy-17-methyl- (5a,6a)-, hydrobromide (1:1)
- Morphine hydrobromide
- (4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol,hydrobromide
-
- Inchi： 1S/C17H19NO3.BrH/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;/h2-5,10-11,13,16,19-20H,6-8H2,1H3;1H/t10-,11+,13-,16-,17-;/m0./s1
- InChI Key： OUOYRIJSFITIHQ-VYKNHSEDSA-N
- SMILES： Br.O1C2=C(C=CC3C[C@@H]4[C@@H]5C=C[C@@H]([C@H]1[C@@]5(C=32)CCN4C)O)O
Computed Properties
- Exact Mass: 365.063
- Monoisotopic Mass: 365.063
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 22
- Rotatable Bond Count: 0
- Complexity: 494
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 5
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 52.9A^2
Experimental Properties
- Boiling Point: 500.7°C at 760 mmHg
- Flash Point: 256.6°C
- PSA: 52.93000
- LogP: 2.09410
Morphinan-3,6-diol,7,8-didehydro-4,5-epoxy-17-methyl- (5a,6a)-, hydrobromide (1:1) Related Literature
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Yiding Jiao,Liqun Kang,Jasper Berry-Gair,Kit McColl,Jianwei Li,Haobo Dong,Hao Jiang,Ryan Wang,Furio Corà,Dan J. L. Brett,Ivan P. Parkin J. Mater. Chem. A, 2020,8, 22075-22082
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