基本信息
- 标准SMILES
CN1CCNCC1- InChIKey
PVOAHINGSUIXLS-UHFFFAOYSA-N- 分子式
- C5H12N2
- 平均分子量
- 100.16 g/mol
- 单同位素质量
- 100.10004839
名称与标识
- 首选名称
- 1-Methylpiperazine
- IUPAC
- 1-methylpiperazine
- 中文名
- N-甲基哌嗪
- 英文名
- 1-Methylpiperazine
- 分子式
- C5H12N2
- 分子量
- 100.16
名称与别名
展开更多名称
数据库标识
- CAS
109-01-3- PubChem CID
- 53167
- DTXSID
DTXSID4021898- ChEMBL
CHEMBL1011- ChEBI
CHEBI:166561- UNII
- B92I95EL9Q
- EC Number
- 203-639-5
- Nikkaji
- J1.011A
性质
结构计算性质
- XLogP
- -0.4
- 极性表面积
- 15.3 Ų
- 氢键供体
- 1
- 氢键受体
- 2
- 可旋转键
- 0
- 重原子
- 7
- 形式电荷
- 0
- 复杂度
- 48
实验与物化性质
Kovats Retention Index
839;847;852;838.5
1266;1270;1274;1282;1282;1286;1262
物理化学性质
- 熔点
- -6 °C · -6 °C
- 沸点
- 138 °C · 138 °C(lit.)
- 密度
- 0.903 g/mL · 0.903 g/mL at 25 °C(lit.)
- 蒸气密度
- 3.5 · 3.5 (vs air)
- 蒸气压
- 12 hPa · 12 hPa (20 °C)
- 折射率
- 20 · n20/D 1.466(lit.)
- 闪点
- 108 °F · 108 °F
- 储存条件
- 2 · 2-8°C
- 溶解度
- Chloroform (Soluble), Methanol (Soluble)
- 酸度系数(pKa)
- 1 · pK1:4.94(+2);pK2:9.09(+1) (25°C,μ=0.1)
- 形态
- Liquid
- 颜色
- Clear
- 比重
- 0.903 · 0.903
- PH值
- 11 · 11-12 (50g/l, H2O, 20℃)
- 爆炸极限值(explosive limit)
- 1.2 · 1.2-9.9%(V)
- 水溶解性
- soluble
- 敏感性
- Hygroscopic
- BRN
- 102724 · 102724
- Henry's Law Constant
- 1.8 · 1.8×103 mol/(m3Pa) at 25℃, Nguyen (2013)
- InChI
- 1S/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3
- InChIKey
- PVOAHINGSUIXLS-UHFFFAOYSA-N
- SMILES
- CN1CCNCC1
- LogP
- -0.57 at · -0.57 at 25℃
- 表面张力
- 30.65 mN/m · 30.65mN/m at 298.15K
- CAS 数据库
- 109 · 109-01-3(CAS DataBase Reference)
- NIST化学物质信息
- 1 · Piperazine, 1-methyl-(109-01-3)
- EPA化学物质信息
- 1 · Piperazine, 1-methyl- (109-01-3)
化学性质
无色液体。沸点138℃(140℃),相对密度0.903(20/4℃),折光率1.4378,闪点42℃,溶于水、乙醚、乙醇,与水、甲醇等任意比互溶,在水溶液中呈弱碱性。
安全与法规
GHS分类
GHS Classification
This chemical does not meet GHS hazard criteria for 1.1% (4 of 377) of reports.
Danger
H226 (98.7%): Flammable liquid and vapor [Warning Flammable liquids];H312 (44.8%): Harmful in contact with skin [Warning Acute toxicity, dermal];H314 (98.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H317 (53.8%): May cause an allergic skin reaction [Warning Sensitization, Skin];H318 (51.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H330 (24.4%): Fatal if inhaled [Danger Acute toxicity, inhalation];H331 (12.5%): Toxic if inhaled [Danger Acute toxicity, inhalation];H332 (56.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P271, P272, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P320, P321, P333+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 377 reports by companies from 24 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 4 of 377 reports by companies.;There are 23 notifications provided by 373 of 377 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危害信息
Regulatory Information
Chemical: Piperazine, 1-methyl-
Status: Active Update: 08-07-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13739;Status: Active Update: 20-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/18323
1-Methylpiperazine: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Hazards Summary
Causes skin corrosion in acute dermal studies of rabbits; Causes convulsions in acute inhalation studies of mice; Causes multiple liver effects, changes in renal tubules, changes in recording from peripheral motor nerve, and general anesthesia in acute oral studies of mice; [RTECS] Causes burns; May cause skin sensitization; Harmful by inhalation; [ECHA REACH Registrations] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Harmful by skin absorption; Toxic by inhalation; [Sigma-Aldrich MSDS] See Piperazine and salts.
Hazard Classes and Categories
Flam. Liq. 3 (98.7%);Acute Tox. 4 (44.8%);Skin Corr. 1B (98.9%);Skin Sens. 1B (53.8%);Eye Dam. 1 (51.7%);Acute Tox. 1 (24.4%);Acute Tox. 3 (12.5%);Acute Tox. 4 (56.8%)
Corrosives, Flammable agents - 2nd degree
毒理信息
Adverse Effects
Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.;Dermatotoxin - Skin burns.;Skin Sensitizer - An agent that can induce an allergic reaction in the skin.;Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.
法规信息
Regulatory Information
Chemical: Piperazine, 1-methyl-
Status: Active Update: 08-07-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13739;Status: Active Update: 20-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/18323
1-Methylpiperazine: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
安全数据
- wgk
- 2
- tsca
- TSCA listed
- 毒性
- LD50 orally in Rabbit: 2547 mg/kg LD50 dermal Rabbit 1341 mg/kg
- RTECS号
- TM1225000
- hazard_note
- Flammable/Toxic/Corrosive/Store under nitrogen
- 包装类别
- III
- 危险等级
- 3
- 存储类别
- 3 - Flammable liquids
- 安全说明
- 16-26-36/37/39-45-36
- 海关编码
- 29335995
- 自燃温度
- 320 °C
- 危险品标志
- T,F,C,Xi
- 危险性类别
- Acute Tox. 4 DermalAcute Tox. 4 InhalationEye Dam. 1Flam. Liq. 3Skin Corr. 1BSkin Sens. 1B
- 危险类别码
- 10-21-23-34-36/37/38-20/21
- 危险品运输编号
- UN 2734 8/PG 2
化学与工业
用途与制造
应用领域
用途有机合成中间体。在医药工业中用于制取抗菌素类药物甲哌利福霉素、抗精神病药三氟拉嗪等。主要用作氧氟沙星、氯氮平、西地那非、吐立抗、佐匹克隆等药物的中间体,亦可用于农药、染料、塑料等行业。
用途合成硝呋哌酮(又名呋喃哌嗪酰胺,Nifurpipone)、三氟拉嗪等数十种药物
用途有机合成、制药、合成纤维等的中间体。
用途用于制取抗菌类药物甲哌利福霉素、抗精神病药三氟拉嗪及氧氟沙星等
制备方法
生产方法由六水哌嗪经甲基化反应而得。将六水哌嗪及盐酸加入反应锅中,加热至45℃,滴加甲酸和甲醛的混合液。加毕,在50℃左右反应2-3h,再升温回流,至二氧化碳气体不再逸出为止。冷却至80℃,加入盐酸,加热蒸酸至干。稍冷后加入甲醇,加热回流30min,趁热过滤(滤渣为哌嗪二盐酸盐)。滤液回收甲醇至尽,残液加入氢氧化钠溶液至pH=14,蒸馏,得含水甲基哌嗪。加苯加热回流带水至尽,分馏,收集132-140℃馏分,得无水甲基哌嗪。收率约50%。
上下游产品信息
上游原料
下游产品
试剂价格
- M0553 · 5ML
- N-甲基哌嗪1-Methylpiperazine — 80元
- M0553 · 25ML
- N-甲基哌嗪1-Methylpiperazine — 195元
供应商50 家
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