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化合物简介
基本信息
CAS:38585-62-5
中文别名:5-甲基-4-羟甲基咪唑盐酸盐;4-羟甲基-5-甲基咪唑盐酸盐;4-甲基-5-咪唑甲醇盐酸盐;
英文别名:(4-Methyl-1H-imidazol-5-yl)methanol hydrochloride;4-Hydroxymethyl-5-methylimidazole hydrochloride;5-methyl-1H-imidazole-4-methanol hydrochloride;4-Methyl-5-imidazolemethanolhydrochilride;5-HYDROXYMETHYL-4-METHYLIMIDAZOLE HCL;4-Methyl-5-HydroxymethylimidazoleHCl;4-Hydroxymethyl-5-methylimidazol-Hydrochlorid;4-METHYL-5-IMIDAZOLEMETHANOL HCL;4-Hydroxymethyl-5-methylimidazole HCl;4-methylimidazol-5-ylmethanolhydrochloride;5-METHYL-4-HYDROXYMETHYL IMIDAZOLE HCL;4-Methyl-5-imidazolemethanol Hydrochloride;4-Hydroxymethyl-5-methylimidazole Hydrochloride;5-Methyl-4-imidazolemethanol hydrochloride;
分子式:C5H9ClN2O
分子量:148.591
精确质量:148.04
Psa:48.91
Logp:1.0124
中文别名:5-甲基-4-羟甲基咪唑盐酸盐;4-羟甲基-5-甲基咪唑盐酸盐;4-甲基-5-咪唑甲醇盐酸盐;
英文别名:(4-Methyl-1H-imidazol-5-yl)methanol hydrochloride;4-Hydroxymethyl-5-methylimidazole hydrochloride;5-methyl-1H-imidazole-4-methanol hydrochloride;4-Methyl-5-imidazolemethanolhydrochilride;5-HYDROXYMETHYL-4-METHYLIMIDAZOLE HCL;4-Methyl-5-HydroxymethylimidazoleHCl;4-Hydroxymethyl-5-methylimidazol-Hydrochlorid;4-METHYL-5-IMIDAZOLEMETHANOL HCL;4-Hydroxymethyl-5-methylimidazole HCl;4-methylimidazol-5-ylmethanolhydrochloride;5-METHYL-4-HYDROXYMETHYL IMIDAZOLE HCL;4-Methyl-5-imidazolemethanol Hydrochloride;4-Hydroxymethyl-5-methylimidazole Hydrochloride;5-Methyl-4-imidazolemethanol hydrochloride;
分子式:C5H9ClN2O
分子量:148.591
精确质量:148.04
Psa:48.91
Logp:1.0124
编号系统
EINECS号:254-021-7
物化性质
外观与性状:灰白色固体粉末
沸点:389.1ºC at 760 mmHg
熔点:233°C (dec.)(lit.)
闪点:189.1ºC
稳定性:Stable under normal temperatures and pressures.
储存条件:Store in a cool, dry, well-ventilated area away from incompatible substances. Keep containers tightly closed.
沸点:389.1ºC at 760 mmHg
熔点:233°C (dec.)(lit.)
闪点:189.1ºC
稳定性:Stable under normal temperatures and pressures.
储存条件:Store in a cool, dry, well-ventilated area away from incompatible substances. Keep containers tightly closed.
安全信息
安全说明:S26-S37/39
WGK Germany:3
危险类别码:R36/37/38
海关编码:2933290090
危险品标志:Xi
危险标志:GHS07
危险性防范说明:P261; P305 + P351 + P338
信号词:Warning
危险性描述:H315; H319; H335
WGK Germany:3
危险类别码:R36/37/38
海关编码:2933290090
危险品标志:Xi
危险标志:GHS07
危险性防范说明:P261; P305 + P351 + P338
信号词:Warning
危险性描述:H315; H319; H335
生产方法及用途
生产方法
将α-氯乙酰乙酸乙酯、甲酰胺、工业硫酸和水混合搅拌升温至140±5℃,保温5小时后降温至约50℃,用液碱调节pH至9,冷至10-0℃,静置过夜后抽滤,水洗至pH=7.5,滤干。将滤饼加丙酮浸泡洗涤,滤干,干燥得4-甲基-5-咪唑甲酸乙酯。将其加入液氨和金属钠条的混合物中,搅拌下滴加甲醇,加入氯化铵,加热赶氨至尽。加入用氯化氢饱和的异丙醇溶液,回流1.5小时。降温至50℃,通入干燥氯化氢至反应液pH约2.5,降温至40℃,抽滤,用异丙醇洗涤,洗滤液合并浓缩后冷至0℃以下,静置过夜,抽滤,用丙酮浸泡洗涤,干燥,得成品。收率89%。 药物甲氰咪胍(Cimetidine)的中间体。
用途
药物甲氰咪胍(Cimetidine)的中间体。
将α-氯乙酰乙酸乙酯、甲酰胺、工业硫酸和水混合搅拌升温至140±5℃,保温5小时后降温至约50℃,用液碱调节pH至9,冷至10-0℃,静置过夜后抽滤,水洗至pH=7.5,滤干。将滤饼加丙酮浸泡洗涤,滤干,干燥得4-甲基-5-咪唑甲酸乙酯。将其加入液氨和金属钠条的混合物中,搅拌下滴加甲醇,加入氯化铵,加热赶氨至尽。加入用氯化氢饱和的异丙醇溶液,回流1.5小时。降温至50℃,通入干燥氯化氢至反应液pH约2.5,降温至40℃,抽滤,用异丙醇洗涤,洗滤液合并浓缩后冷至0℃以下,静置过夜,抽滤,用丙酮浸泡洗涤,干燥,得成品。收率89%。 药物甲氰咪胍(Cimetidine)的中间体。
用途
药物甲氰咪胍(Cimetidine)的中间体。
合成路线
上游原料
下游产品
图谱
13C NMR : Predict

1H NMR : Predict

Mass

IR : KBr disc

IR : nujol mull
