(2S)-2-amino-3-[4-hydroxy(1,2,3,4,5,6-13C6)phenyl]propanoic acid

• ChemBase编号: 136073
• 分子式: C9H11NO3
• 平均质量: 187.14446903
• 单一同位素质量: 187.09402225
• SMILES: [13cH]1[13cH][13c]([13cH][13cH][13c]1C[C@@H](C(=O)O)N)O
• Canonical SMILES: OC(=O)[C@H](C[13c]1[13cH][13cH][13c]([13cH][13cH]1)O)N
• InChI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/i1+1,2+1,3+1,4+1,6+1,7+1
• InChIKey: OUYCCCASQSFEME-HXCZJXEJSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-[4-hydroxy(1,2,3,4,5,6-^1^3C₆)phenyl]propanoic acid
• IUPAC传统名: (2S)-2-amino-3-[4-hydroxy(1,2,3,4,5,6-^1^3C₆)phenyl]propanoic acid
• 别名: L-4-羟基苯基-13C6-丙氨酸; L-酪氨酸-苯基-13C6; L-4-Hydroxyphenyl-13C6-alanine; L-Tyrosine-(phenyl-13C6); SILAC Amino Acid; (-)-α-Amino-p-hydroxyhydrocinnamic Acid-13C6; Therigon-13C6; p-Tyrosine-13C6; (2S)-2-Amino-3-(4-hydroxyphenyl)propanoic Acid-13C6; (S)-2-Amino-3-(4-hydroxyphenyl)propanoic Acid-13C6; (S)-Tyrosine-13C6; (S)-α-Amino-4-hydroxybenzenepropanoic Acid-13C6; L-(-)-Tyrosine-13C6; NSC 82624-13C6; NSC 9973-13C6; L-Tyrosine-13C6

登记号

• CAS号: 201595-63-3
• MDL号: MFCD00144697
• PubChem SID: 24872354; 162230344
• PubChem CID: 12144755

理论计算性质

• Acid pKa: 1.9998473
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4884841
• LogD (pH = 7.4): -1.495157
• Log P: -1.488594
• 摩尔折射率: 47.0972 cm^3
• 极化性: 18.512522 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Aqueous Acid
• 外观: White Solid
• 熔点: >300 °C (dec.)(lit.); 276-278°C (dec.)
• 比旋光度: [α]25/D -12.0°, c = 1 in 1 M HCl
• 质量偏移: M+6

安全信息

• 保存条件: Refrigerator
• 德国WGK号: 3

产品相关信息

• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 187.14 by atom % calculation
• 线性分子式: 4-(HO)13C6H4CH2CH(NH2)CO2H

详细说明

Sigma Aldrich - 660752

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Sigma Aldrich - 489794

包装
100 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - T899977

Labelled analogue of L-Tyrosine, one of the 22 proteinogenic amino acids that are used by cells to synthesize proteins. L-Tyrosine is biologically converted from L-phenylalanine and is in turn is converted to L-DOPA and further converted into the neurotra

参考文献

• Rasmussen D.D. et al.: J. Clin. Endocrinol. Metab., 57, 760 (1983)
• Bagchi, S.P. et al.: Biochem. Pharmacol., 26, 900 (1983)