(2S)-2-[(3,5-dinitrophenyl)formamido]-2-phenylacetic acid

• ChemBase编号: 146036
• 分子式: C15H11N3O7
• 平均质量: 345.26374
• 单一同位素质量: 345.05969971
• SMILES: c1ccc(cc1)[C@@H](C(=O)O)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: OC(=O)[C@H](c1ccccc1)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C15H11N3O7/c19-14(16-13(15(20)21)9-4-2-1-3-5-9)10-6-11(17(22)23)8-12(7-10)18(24)25/h1-8,13H,(H,16,19)(H,20,21)/t13-/m0/s1
• InChIKey: MIVUDAUOXJDARR-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(3,5-dinitrophenyl)formamido]-2-phenylacetic acid
• IUPAC传统名: (S)-[(3,5-dinitrophenyl)formamido](phenyl)acetic acid
• 别名: N-(3,5-二硝基苯甲酰)-L-α-苯基甘氨酸; S-(+)-N-(3,5-二硝基苯甲酰)苯基甘氨酸; (S)-(+)-N-(3,5-二硝基苯甲酰)-α-苯基甘氨酸; (S)-(+)-N-(3,5-二硝基苯甲酰)苯基甘氨酸; N-(3,5-二硝基苯甲酰基)-L-α-苯甘氨酸; N-(3,5-Dinitrobenzoyl)-L-α-phenylglycine; S-(+)-N-(3,5-Dinitrobenzoyl)phenylglycine; (S)-(+)-N-(3,5-Dinitrobenzoyl)-α-phenylglycine; (S)-(+)-N-(3,5-Dinitrobenzoyl)phenylglycine; N-(3,5-Dinitrobenzoyl)-L-α-phenylglycine

登记号

• CAS号: 90761-62-9
• MDL号: MFCD00064470
• Beilstein号: 4719761
• PubChem SID: 24856698; 162240235
• PubChem CID: 7005111

理论计算性质

• Acid pKa: 2.3442183
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6609723
• LogD (pH = 7.4): -1.1747988
• Log P: 2.3419433
• 摩尔折射率: 85.125 cm^3
• 极化性: 30.908268 Å^3
• 极化表面积: 158.04 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

• 熔点: 215-217 °C (dec.); 218-220 °C(lit.)
• 比旋光度: [α]20/D +102°, c = 1 in THF; [α]20/D +103±3°, c = 1% in THF

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (sum of enantiomers, HPLC); 99%
• 级别: purum
• 线性分子式: (O2N)2C6H3CONHCH(C6H5)CO2H
• Empirical Formula (Hill Notation): C15H11N3O7

详细说明

Sigma Aldrich - 276294

包装
1, 5 g in glass bottle