2-methylpiperidine

• ChemBase编号: 92280
• 分子式: C6H13N
• 平均质量: 99.17412
• 单一同位素质量: 99.10479942
• SMILES: N1CCCCC1C
• Canonical SMILES: CC1CCCCN1
• InChI: InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3
• InChIKey: NNWUEBIEOFQMSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpiperidine
• IUPAC传统名: 2-methylpiperidine
• 别名: α-甲基哌啶; 2-哌可啉; 2-甲基哌啶; α-Pipecoline; 2-Methylpiperidine; 2-Pipecoline; 2-Methylpiperidine

登记号

• CAS号: 109-05-7
• EC号: 203-642-1
• MDL号: MFCD00005982
• Beilstein号: 79804
• PubChem SID: 24901992; 24897152; 162078978
• PubChem CID: 7974
• FEMA编号: 4244
• Flavis Number: 14.133

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -2.160124
• LogD (pH = 7.4): -1.7797133
• Log P: 1.0740627
• 摩尔折射率: 31.2542 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: -4°C
• 沸点: 117-119°C; 118-119 °C/753 mmHg(lit.); 118-119°C
• 闪点: 10 °C; 10°C; 50 °F; 8°C(46°F)
• 密度: 0.84 g/ml; 0.842; 0.844; 0.844 g/mL at 25 °C(lit.)
• 折射率: 1.4470; n20/D 1.445; n20/D 1.445(lit.)

安全信息

• 保存注意事项: Highly Flammable/Irritant/Keep Cold
• RTECS编号: TN1240000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 易燃性(Flammable) (F); 有害性(Harmful) (Xn)
• 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: 11-22-37/38-41; 11-34
• 安全公开号: 16-26-36/37/39-45; 16-26-39
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H302-H315-H318-H335; H225-H314-H318
• GHS警示性声明: P210-P261-P280-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

药理学性质

• 过敏源: no known allergens

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 - 02155636

Yellow liquid. 1 ml = approx. 0.84 g

Sigma Aldrich - M72803

包装
100 mL in glass bottle
Application
Reactant for C-2 arylation of piperidines through directed transition metal-catalyzed sp3 C-H activation1Reactant for synthesis of:
• Azepan-4-ones via two step [5+2] annulation2
• 2-Aminobenzoxazoles3
• Unsymmetrically substituted ureas4
• Corticotropin-releasing factor receptor type 1 antagonists5
• Gefitinib analogues with anti-tumor activity6

Sigma Aldrich - W424401

包装
1 kg in glass bottle
1 sample in glass bottle
4 kg in steel drum

参考文献

• A useful method for the oxidation of secondary amines to nitrones by means of H₂O₂ catalyzed by Sodium tungsten oxide dihydrate, 87371 is illustrated for this amine. For method and list of examples, see: Org. Synth. Coll., 9, 632 (1998).