4-{methyl[(1E)-prop-1-en-1-yl]amino}-1-(pyridin-3-yl)butan-1-ol

• ChemBase编号: 174196
• 分子式: C13H20N2O
• 平均质量: 220.3107
• 单一同位素质量: 220.15756327
• SMILES: n1cccc(c1)C(CCCN(/C=C/C)C)O
• Canonical SMILES: C/C=C/N(CCCC(c1cccnc1)O)C
• InChI: InChI=1S/C13H20N2O/c1-3-9-15(2)10-5-7-13(16)12-6-4-8-14-11-12/h3-4,6,8-9,11,13,16H,5,7,10H2,1-2H3/b9-3+
• InChIKey: FXHQYUYOAGYBTE-YCRREMRBSA-N

名称和登记号

名称

• IUPAC标准名: 4-{methyl[(1E)-prop-1-en-1-yl]amino}-1-(pyridin-3-yl)butan-1-ol
• IUPAC传统名: 4-[methyl(1E)-prop-1-en-1-ylamino]-1-(pyridin-3-yl)butan-1-ol
• 别名: α-[3-(Methyl-1-propen-1-ylamino)propyl]-3-pyridinemethanol; α-[3-(Methyl-1-propenylamino)propyl]-3-pyridinemethanol; 4-(N-Methyl-N-propenylamino)-1-(3-pyridyl)-1-butanol(Preparation Kit)

登记号

• CAS号: 870193-42-3
• PubChem SID: 164230106
• PubChem CID: 6153829

理论计算性质

• Acid pKa: 14.229055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8853723
• LogD (pH = 7.4): -0.48297185
• Log P: 1.535267
• 摩尔折射率: 67.282 cm^3
• 极化性: 25.675226 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: White Foam

详细说明

Toronto Research Chemicals - M325938

For inclusion of NNAL into a polymer matrix.Kit Contents:Vial 1: 0.5g 4-(N-Methyl)-1-(3-pyridyl)-1-butanol Vial 2: 0.5g Propionaldehyde Vial 3: 3g dried molecular sieves.(This experiment should be conducted by