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Rupatadine fumarate(CAS No. 182349-12-8)

Rupatadine fumarate C26H26ClN3.C4H4O4 (cas 182349-12-8) Molecular Structure

182349-12-8 Structure

Identification and Related Records

【Name】
Rupatadine fumarate
【Iupac name】
(E)-but-2-enedioic acid;
8-chloro-11-[1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene]-5,
6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridine
【CAS Registry number】
182349-12-8
【Synonyms】
8-Chloro-6,11-dihydro-11-[1-[(5-methyl-3-pyridyl)methyl]-4-piperidylidene]-5H-benzo[5,6]cyclohepta[1,2-b]pyridine fumarate
【Molecular Formula】
C26H26ClN3.C4H4O4 (Products with the same molecular formula)
【Molecular Weight】
532.03
【Inchi】
InChI=1/C26H26ClN3.C4H4O4/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25;5-3(6)1-2-4(7)8/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
【Canonical SMILES】
CC1=CC(=CN=C1)CN2CCC(=C3C4=C(CCC5=C3N=CC=C5)C=C(C=C4)Cl)CC2.C(=CC(=O)O)C(=O)O
【Isomers smiles】
CC1=CC(=CN=C1)CN2CCC(=C3C4=C(CCC5=C3N=CC=C5)C=C(C=C4)Cl)CC2.C(=C/C(=O)O)
\C(=O)O
【MOL File】
182349-12-8.mol

Chemical and Physical Properties

【Appearance】
white or almost-white powder
【Density】
g/cm3
【Melting Point】
58-61°C
【Boiling Point】
586.4 °C at 760 mmHg
【Flash Point】
308.4 °C
【Computed Properties】
Molecular Weight:532.0299 [g/mol]
Molecular Formula:C30H30ClN3O4
H-Bond Donor:2
H-Bond Acceptor:7
Rotatable Bond Count:4
Exact Mass:531.192484
MonoIsotopic Mass:531.192484
Topological Polar Surface Area:104
Heavy Atom Count:38
Formal Charge:0
Complexity:728
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:2

Supplier Location

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Diamond member Nanjing Bangnuo Biotechnology Co., Ltd.
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