Products Categories
CAS No.: | 182349-12-8 |
---|---|
Name: | 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 Structure: | |
Formula: | C26H26ClN3.C4H4O4 |
Molecular Weight: | 532.03 |
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; |
EINECS: | 1592732-453-0 |
Melting Point: | 58-61 °C |
Boiling Point: | 586.4 °C at 760 mmHg |
Flash Point: | 308.4 °C |
Appearance: | white or almost-white powder |
PSA: | 103.62000 |
LogP: | 5.28460 |
What can I do for you?
Get Best Price
The Rupatadine fumarate, with the CAS registry number 182349-12-8, is also known as 5H-Benzo(5,6)cyclohepta(1,2-b)pyridine, 6,11-dihydro-8-chloro-11-(1-((5-methyl-3-pyridinyl)methyl)-4-piperidinylidene)-, (E)-2-butenedioate (1:1). This chemical's molecular formula is C26H26ClN3.C4H4O4 and molecular weight is 532.03. Its systematic name is called 8-chloro-11-{1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene}-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine (2E)-but-2-enedioate. This chemical's classification code is Drug / Therapeutic Agent.
Physical properties of Rupatadine fumarate: (1)ACD/LogP: 6.11; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.52; (4)ACD/LogD (pH 7.4): 5.96; (5)ACD/BCF (pH 5.5): 673.45; (6)ACD/BCF (pH 7.4): 18161.91; (7)ACD/KOC (pH 5.5): 1305.67; (8)ACD/KOC (pH 7.4): 35212.02; (9)#H bond acceptors: 3; (10)#Freely Rotating Bonds: 2; (11)Flash Point: 308.4 °C; (12)Enthalpy of Vaporization: 87.58 kJ/mol; (13)Boiling Point: 586.4 °C at 760 mmHg; (14)Vapour Pressure: 9.83E-14 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)\C=C\C(=O)O.Clc1cc5c(cc1)\C(=C3/CCN(Cc2cncc(c2)C)CC3)c4ncccc4CC5
(2)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+
(3)InChIKey: JYBLCDXVHQWMSU-WLHGVMLRBO
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | 1gm/kg (1000mg/kg) | Drugs of the Future. Vol. 21, Pg. 1032, 1996. | |
rat | LD50 | oral | 1gm/kg (1000mg/kg) | Drugs of the Future. Vol. 21, Pg. 1032, 1996. |