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| CAS No.: | 105628-07-7 |
|---|---|
| Name: | Fasudil hydrochloride |
| Molecular Structure: | |
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| Formula: | C14H18ClN3O2S |
| Molecular Weight: | 327.835 |
| Synonyms: | Isoquinoline,5-[(hexahydro-1H-1,4-diazepin-1-yl)sulfonyl]-, hydrochloride (1:1);1H-1,4-Diazepine,hexahydro-1-(5-isoquinolinylsulfonyl)-, monohydrochloride (9CI);1-(5-Isoquinolinesulfonyl)homopiperazine hydrochloride;Fasudilhydrochloride; |
| EINECS: | 805-833-0 |
| Melting Point: | 220.5°; mp 219.3° (Shirotani) |
| Boiling Point: | 506.2 °C at 760 mmHg |
| Flash Point: | 259.9 °C |
| Solubility: | Water solubility: >200 mg/mL |
| Appearance: | white solid |
| Risk Codes: | 22 |
| Safety: | 36-60 |
| PSA: | 70.68000 |
| LogP: | 4.17030 |
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- 505-66-8
1,4-Diazacycloheptane
- 105627-79-0
isoquinoline-5-sulfonyl chloride hydrochloride
- 105628-07-7
fasudil hydrochloride
| Conditions | Yield |
|---|---|
| In dichloromethane at 0 - 50℃; for 2h; Temperature; | 89% |
- 505-66-8
1,4-Diazacycloheptane
- 27655-40-9
isoquinoline-5-sulfonic acid
- 7051-16-3
1-chloro-3,5-dimethoxybenzene
- 105628-07-7
fasudil hydrochloride
| Conditions | Yield |
|---|---|
| Stage #1: isoquinoline-5-sulfonic acid; 1-chloro-3,5-dimethoxybenzene With 4-methyl-morpholine In chloroform at 10℃; for 4h; Reflux; Stage #2: 1,4-Diazacycloheptane In chloroform at 30℃; for 3.5h; Reagent/catalyst; Solvent; Reflux; Further stages; | 84.4% |
- 103745-39-7
fasudil
- 105628-07-7
fasudil hydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride; pyrographite In methanol; water at 30℃; pH=4.5 - 5; | 34.9% |
- 505-66-8
1,4-Diazacycloheptane
- 84468-15-5
5-isoquinolinesulfonyl chloride
- 105628-07-7
fasudil hydrochloride
| Conditions | Yield |
|---|---|
| With water; sodium hydrogencarbonate 2.) CH2Cl2, RT, 1 h; Yield given. Multistep reaction; |
- 27655-40-9
isoquinoline-5-sulfonic acid
- 105628-07-7
fasudil hydrochloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: thionyl chloride / N,N-dimethyl-formamide / 2 h / Reflux; Large scale 2: ammonia / dichloromethane / 10 °C / Large scale 3: pyrographite; hydrogenchloride / methanol; water / 30 °C / pH 4.5 - 5 View Scheme |
- 105628-07-7
fasudil hydrochloride
| Conditions | Yield |
|---|---|
| Stage #1: fasudil dihydrogen phosphate With sodium hydroxide In water pH=10 - 10.5; Stage #2: With hydrogenchloride In methanol; water at 50 - 60℃; pH=5 - 5.1; | 16.3 g |
- 105628-07-7
fasudil hydrochloride
| Conditions | Yield |
|---|---|
| With 1,1'-binaphthyl-2,2'-diyl hydrogenphosphate; [4,4’-bis(1,1-dimethylethyl)-2,2’-bipyridine-N1,N1‘]bis [3,5-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl-N]phenyl-C]iridium(III) hexafluorophosphate In N,N-dimethyl acetamide; water at 20℃; for 5h; Schlenk technique; Irradiation; Inert atmosphere; | 91% |
- 874302-76-8
4-nitrophenyl 2-(2-(pyridin-2-yl)disulfanyl)ethyl carbonate
- 105628-07-7
fasudil hydrochloride
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane | 90% |
- 1539-59-9
4-cyclohexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester
- 105628-07-7
fasudil hydrochloride
| Conditions | Yield |
|---|---|
| With sodium persulfate; trifluoroacetic acid In water; acetonitrile at 20℃; for 18h; Inert atmosphere; | 84% |
- 105628-07-7
fasudil hydrochloride
| Conditions | Yield |
|---|---|
| Stage #1: fasudil hydrochloride With sodium hydrogencarbonate for 0.5h; pH=5 - 6; Stage #2: With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 30℃; for 1h; | 82.17% |
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Specification
The CAS registry number of Fasudil hydrochloride is 105628-07-7. The IUPAC name is 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline hydrochloride. In addition, the molecular formula is C14H18ClN3O2S and the molecular weight is 327.83. It is also called 1-(5-isoquinolinesulfonyl)homopiperazine hydrochloride. What's more, it should be stored in a cool and dry place.
Physical properties about Fasudil hydrochloride are: (1)ACD/LogP: 1.19; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 61.89 Å2; (7)Flash Point: 259.9 °C; (8)Enthalpy of Vaporization: 77.6 kJ/mol; (9)Boiling Point: 506.2 °C at 760 mmHg; (10)Vapour Pressure: 2.27E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c2c1ccncc1ccc2)N3CCCNCC3.Cl
(2)InChI: InChI=1/C14H17N3O2S.ClH/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14;/h1,3-5,7,11,15H,2,6,8-10H2;1H
(3)InChIKey: LFVPBERIVUNMGV-UHFFFAOYAY
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| monkey | LD50 | intravenous | 20mg/kg (20mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 740, 1995. | |
| mouse | LD50 | intravenous | 67600ug/kg (67.6mg/kg) | SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: STRAUB TAIL | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 20(Suppl, |
| mouse | LD50 | oral | 274mg/kg (274mg/kg) | SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 20(Suppl, |
| mouse | LD50 | subcutaneous | 124mg/kg (124mg/kg) | SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 20(Suppl, |
| rat | LD50 | intravenous | 59900ug/kg (59.9mg/kg) | SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 20(Suppl, |
| rat | LD50 | oral | 335mg/kg (335mg/kg) | SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 20(Suppl, |
| rat | LD50 | subcutaneous | 123mg/kg (123mg/kg) | SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 20(Suppl, |