propane-1,3-diamine

• ChemBase编号: 104896
• 分子式: C3H10N2
• 平均质量: 74.1249
• 单一同位素质量: 74.08439833
• SMILES: NCCCN
• Canonical SMILES: NCCCN
• InChI: InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2
• InChIKey: XFNJVJPLKCPIBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propane-1,3-diamine
• IUPAC传统名: α,ω-propanediamine
• 别名: 1,3-丙二胺; 丙撑二胺; 1,3-二氨基丙烷; DAP; TMEDA; 1,3-Diaminopropane; propane-1,3-diamine; Propandiamine; 1,3-Propylenediamine; Trimethylenediamine; 1,3-Propanediamine; 1,3-DIAMINOPROPANE FREE BASE; 1,3-DIAMINOPROPANE

登记号

• CAS号: 109-76-2
• EC号: 203-702-7
• MDL号: MFCD00008228
• Beilstein号: 605277
• PubChem SID: 24859902; 24893678; 24859910; 162092014
• PubChem CID: 428
• CHEBI ID: 15725
• CHEMBL: 174324
• Chemspider ID: 415
• Gmelin ID: 1298
• KEGG ID: C00986
• 医学主题词(MeSH): trimethylenediamine
• 维基百科标题: 1,3-Diaminopropane

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -7.20707
• LogD (pH = 7.4): -5.4426055
• Log P: -1.3624829
• 摩尔折射率: 22.734 cm^3
• 极化性: 9.319206 Å^3
• 极化表面积: 52.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Colourless liquid
• 熔点: -12 °C(lit.); -12°C; -12.00°C (261.15K); -12°C
• 沸点: 134-136°C; 140 °C(lit.); 140°C; 140.05°C (413.2K)
• 闪点: 123.8 °F; 48.8°C; 48°C(118°F); 51 °C
• 自燃点: 350 °C; 662 °F
• 密度: 0.888; 0.888 g/ml; 0.888 g/mL at 25 °C(lit.); 888 mg mL^-1
• 折射率: 1.4573; 1.458; n20/D 1.458; n20/D 1.458(lit.); n20/D 1.459
• 蒸汽压: <1.1 kPa (at 20 °C); <8 mmHg ( 20 °C)
• 分配系数: -1.4
• 气味: Fishy, ammoniacal

安全信息

• 保存条件: Room Temperature (15-30°C), Store Under Nitrogen
• 保存注意事项: Air Sensitive
• RTECS编号: TX6825000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 有毒(Toxic) (T)
• 联合国危险货物编号: 2922; UN2734
• 德国WGK号: 2
• 联合国危险货物等级: 6.1; 8
• 联合国危险货物包装类别(PG): 2; II
• 澳大利亚Hazchem: 2XE
• 危险公开号: 10-22-24-35; R:10-22-27-34; R:22-27-34; R10, R22, R24, R35
• 安全公开号: 26-36/37/39-45; S:27/28-29-36/37/39-45; S26, S36/37/39, S45
• 欧盟危险货物分类: CT1
• 欧盟危险识别号(EUHIN): 8B
• 美国ERG指导号: 154
• TSCA收录: 是
• GHS危险品标识: GHS corrosion; GHS flame; GHS skull and crossbones; GHS02; GHS05; GHS06
• GHS警示词: DANGER; Danger
• 半数致死量: 177 mg kg^-1 (dermal, rabbit); 700 mg kg^-1 (oral, rat)
• 爆炸极限: 15.2 %; 2.8–15.2%
• GHS危险声明: 226, 302, 310, 314; H226-H302-H310-H314; H310-H302-H314-H318-H226
• GHS警示性声明: 280, 302+350, 305+351+338, 310; P280-P302 + P350-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2922 8/PG 2

药理学性质

• 相关基因信息: rat ... Grin2a(24409)

产品相关信息

• 纯度: ≥97.0% (GC); ≥99%; ≥99.0% (GC); 97%; 98%
• 级别: puriss.; purum
• 线性分子式: NH2(CH2)3NH2

详细说明

MP Biomedicals - 05205934

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157592

Free Base
1 ml = approx. 0.89 g

Sigma Aldrich - D23602

包装
25, 500 g in glass bottle
3 kg in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D23602.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 33250

Other Notes
用于制备 KAPA（一种用于将内部异构化为末端炔烃的强碱）的原料1

参考文献

• The potassium derivative (KAPA) is a very strong base, valuable for its ability to cause the migration of acetylenic unsaturation to the terminal positions of alkynes (known as the "zip" reaction). In the presence of excess amine, reaction occurs within seconds; the driving force is the formation of a stable acetylide anion: J. Am. Chem. Soc., 97, 891 (1975). For example, with acetylenic carbinols: J. Chem. Soc., Chem. Commun., 959 (1976); Tetrahedron Lett., 2565 (1976); Can. J. Chem., 62, 1333 (1984). For a further example (2- to 9-decynol), using a combination of Potassium tert-butoxide, A13947, and Li 3-aminopropanamide, see: Org. Synth. Coll., 8, 146 (1993). This technique avoids the use of KH. For the use of KAPA for the isomerization of ?-pinene to the thermodynamically-more stable ɑ-pinene, see: Org. Synth. Coll., 8, 553 (1993).
• For procedures for the generation of Na or K 3-amino-propylamides from the metals by ultrasound irradiation or in the presence of Fe(NO₃)₃, see: J. Org. Chem., 49, 2494 (1984).