3-methylpiperidine

• ChemBase编号: 50211
• 分子式: C6H13N
• 平均质量: 99.17412
• 单一同位素质量: 99.10479942
• SMILES: N1CC(C)CCC1
• Canonical SMILES: CC1CCCNC1
• InChI: InChI=1S/C6H13N/c1-6-3-2-4-7-5-6/h6-7H,2-5H2,1H3
• InChIKey: JEGMWWXJUXDNJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methylpiperidine
• IUPAC传统名: 3-methylpiperidine
• 别名: β-甲基哌啶; 3-哌可啉; 3-甲基哌啶; 3-Methylpiperidine; β-Pipecoline; 3-Methylpiperidine; 3-METHYLPIPERIDIN; 3-Pipecoline

登记号

• CAS号: 17305-22-5; 626-56-2
• EC号: 210-953-6
• MDL号: MFCD00005994
• Beilstein号: 79807
• PubChem SID: 24897154; 162054974; 24885854
• PubChem CID: 79081

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -2.2122042
• LogD (pH = 7.4): -1.8473892
• Log P: 1.0224605
• 摩尔折射率: 31.307 cm^3
• 极化性: 12.598926 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -24°C
• 沸点: 124-125°C; 125-126 °C/763 mmHg(lit.); 125-126°C/763mm
• 闪点: 21 °C; 69.8 °F; 8°C(46°F)
• 密度: 0.845; 0.845 g/mL at 25 °C(lit.)
• 折射率: 1.4470; n20/D 1.447(lit.); n20/D 1.448

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 易燃性(Flammable) (F); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1993; UN2733
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 11-34; 11-36/37/38
• 安全公开号: 16-23; 16-26-36/37/39-45
• TSCA收录: false; 是
• GHS危险品标识: GHS02; GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H314-H318; H225-H315-H319-H335
• GHS警示性声明: P210-P261-P305 + P351 + P338; P210-P280-P303+P361+P353-P305+P351+P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

产品相关信息

• 纯度: ≥98.0% (GC); 98%; 99%
• 级别: purum
• Empirical Formula (Hill Notation): C6H13N

详细说明

MP Biomedicals - 05211472

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M73001

包装
5, 100 g in glass bottle
Application
Reactant for synthesis of:
• Phenylpropenamide derivatives for anti-hepatitis B virus activity1
• CB2 receptor agonists for treatment of chronic pain2
• Aurora kinase inhibitors3
• Spiroimidazolidinone NPC1L1 inhibitors4
• 1,3,5-Oxadiazinones5
• Selective serotonin 5-HT6 receptor antagonists6

Sigma Aldrich - 68850

Caution
储存时可变为黄色
Application
Reactant for synthesis of:
• Phenylpropenamide derivatives for anti-hepatitis B virus activity1
• CB2 receptor agonists for treatment of chronic pain2
• Aurora kinase inhibitors3
• Spiroimidazolidinone NPC1L1 inhibitors4
• 1,3,5-Oxadiazinones5
• Selective serotonin 5-HT6 receptor antagonists6