2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethan-1-amine; oxalic acid

• ChemBase编号: 144353
• 分子式: C13H14F2N2O4
• 平均质量: 300.2580664
• 单一同位素质量: 300.09216338
• SMILES: Cc1c(c2cc(cc(c2[nH]1)F)F)CCN.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.NCCc1c(C)[nH]c2c1cc(F)cc2F
• InChI: InChI=1S/C11H12F2N2.C2H2O4/c1-6-8(2-3-14)9-4-7(12)5-10(13)11(9)15-6;3-1(4)2(5)6/h4-5,15H,2-3,14H2,1H3;(H,3,4)(H,5,6)
• InChIKey: IXGBQHFWRLFZOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethan-1-amine; oxalic acid
• IUPAC传统名: 2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethanamine; oxalic acid
• 别名: 2-(5,7-Difluoro-2-methyl-1H-indol-3-yl)ethanamine oxalate

登记号

• MDL号: MFCD04967091
• PubChem SID: 162238568
• PubChem CID: 17389502

理论计算性质

• Acid pKa: 15.641626
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): -1.0370336
• LogD (pH = 7.4): -0.31157434
• Log P: 1.9714026
• 摩尔折射率: 55.9554 cm^3
• 极化性: 21.736362 Å^3
• 极化表面积: 41.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C13H14F2N2O4

详细说明

Sigma Aldrich - CBR01064

Analysis Note
may contain up to 1 eq water and/or trace amounts of SiO2
Other Notes
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