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CAS No.: | 43229-80-7 |
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Name: | Formoterol fumarate |
Molecular Structure: | |
Formula: | C42H52N4O12 |
Molecular Weight: | 804.894 |
Synonyms: | Aformoterol;CGP 25827A;Foradil Certihaler;Foradil Aerolizer; |
EINECS: | 1308068-626-2 |
Melting Point: | 138-140oC |
Boiling Point: | 1089.9 °C at 760 mmHg |
Flash Point: | 613 °C |
Appearance: | white crystalline powder |
PSA: | 165.42000 |
LogP: | 3.03490 |
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The CAS register number of Formoterol fumarate is 43229-80-7. It also can be called as N-[2-Hydroxy-5-[[(1RS)-1-hydroxy-2-[[(1RS)-2-(4-methoxyphenyl)-1-methylethyl]amino]ethyl]phenyl]formamide (E)-2-butenedioate and the IUPAC name about this chemical is (E)-but-2-enedioic acid; N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide. The molecular formula about this chemical is 2(C19H24N2O4).C4H4O4;C42H52N4O12 and the molecular weight is 804.88. It belongs to the following product categories, such as APIs; Active Pharmaceutical Ingredients; Aromatics; Chiral Reagents; Intermediates & Fine Chemicals; Pharmaceuticals; Adrenoceptor and so on. This chemical is a selective 2-adrenergic receptor agonist and it can be used as an antiasthmatic. This chemical will not decompose under normal circumstances and there is no dngerous reaction. If you want to store this chemical, please keep it in a closed container and store it in a cool, dry place.
Physical properties about Formoterol fumarate are: (1)ACD/LogP: 3.12; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 0.59; (4)ACD/LogD (pH 7.4): 0.61; (5)#H bond acceptors: 16; (6)#Freely Rotating Bonds: 22; (7)Polar Surface Area: 256.24Å2; (8)Flash Point: 613 °C; (9)Enthalpy of Vaporization: 167.6 kJ/mol; (10)Boiling Point: 1089.9 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(Cc1ccc(cc1)OC)NCC(c2ccc(c(c2)NC=O)O)O.CC(Cc1ccc(cc1)OC)NCC(c2ccc(c(c2)NC=O)O)O.C(=CC(=O)O)C(=O)O
(2)InChI: InChI=1/2C19H24N2O4.C4H4O4/c2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*13-,19+;/m00./s1
(3)InChIKey: OBRNDARFFFHCGE-PERKLWIXBR
(4)Std. InChI: InChI=1S/2C19H24N2O4.C4H4O4/c2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*13-,19+;/m00./s1
(5)Std. InChIKey: OBRNDARFFFHCGE-PERKLWIXSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 210mg/kg (210mg/kg) | CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Oyo Yakuri. Pharmacometrics. Vol. 26, Pg. 811, 1983. |
mouse | LD50 | intravenous | 71mg/kg (71mg/kg) | CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) LUNGS, THORAX, OR RESPIRATION: DYSPNEA LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA | Oyo Yakuri. Pharmacometrics. Vol. 26, Pg. 811, 1983. |
mouse | LD50 | oral | 6700mg/kg (6700mg/kg) | CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Oyo Yakuri. Pharmacometrics. Vol. 26, Pg. 811, 1983. |
mouse | LD50 | subcutaneous | 640mg/kg (640mg/kg) | CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) LUNGS, THORAX, OR RESPIRATION: DYSPNEA LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA | Oyo Yakuri. Pharmacometrics. Vol. 26, Pg. 811, 1983. |
rat | LD50 | intraperitoneal | 170mg/kg (170mg/kg) | CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Oyo Yakuri. Pharmacometrics. Vol. 26, Pg. 811, 1983. |
rat | LD50 | intravenous | 98mg/kg (98mg/kg) | CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Oyo Yakuri. Pharmacometrics. Vol. 26, Pg. 811, 1983. |
rat | LD50 | oral | 3130mg/kg (3130mg/kg) | CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Oyo Yakuri. Pharmacometrics. Vol. 26, Pg. 811, 1983. |
rat | LD50 | subcutaneous | 1gm/kg (1000mg/kg) | CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Oyo Yakuri. Pharmacometrics. Vol. 26, Pg. 811, 1983. |