(2S)-2-hydroxy-3-phenylpropanoic acid

• ChemBase编号: 2226
• 分子式: C9H10O3
• 平均质量: 166.1739
• 单一同位素质量: 166.06299418
• SMILES: O[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1
• InChIKey: VOXXWSYKYCBWHO-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-hydroxy-3-phenylpropanoic acid
• IUPAC传统名: L-3-phenyllactic acid
• 别名: (S)-(-)-3-苯基乳酸; (S)-2-羟基-3-苯基丙酸; L-3-苯基乳酸; L-(-)-3-苯基乳酸; L-(-)-3-苯乳酸; (S)-(-)-3-Phenyllactic acid; (S)-2-Hydroxy-3-phenylpropionic acid; L-(-)-3-Phenyllactic acid; L-β-PHENYL LACTIC ACID; (S)-2-Hydroxy-3-phenylpropanoic acid; (S)-(-)-2-Hydroxy-3-phenylpropionic acid; Alpha-Hydroxy-Beta-Phenyl-Propionic Acid; (S)-2-Hydroxy-3-phenylpropionic acid; L-2-Hydroxy-3-phenylpropanoic acid; L-3-Phenyllactic acid; L-β-PHENYLLACTIC ACID

登记号

• CAS号: 20312-36-1
• EC号: 243-726-5
• MDL号: MFCD00004244
• Beilstein号: 2209792
• PubChem SID: 46509007; 160965679; 24847131
• PubChem CID: 444718

理论计算性质

JChem

• Acid pKa: 4.020981
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.30485204
• LogD (pH = 7.4): -1.9624155
• Log P: 1.1844969
• 摩尔折射率: 43.4588 cm^3
• 极化性: 16.998539 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.84
• LOG S: -1.23
• 溶解度: 9.80e+00 g/l

分子性质

理化性质

• 熔点: 122-124 °C(lit.); 122-126°C; 123-125 °C
• 比旋光度: [α]20/D -22.0±1°, c = 1% in H2O; [α]24/D -20.8°, c = 2 in H2O; -24 (c=1 in water)

安全信息

• 保存条件: Room Temperature (15-30°C), Desiccate
• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false; 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99.0% (T); 95+%; 98%
• 级别: purum
• 线性分子式: C6H5CH2CH(OH)CO2H
• Empirical Formula (Hill Notation): C9H10O3

详细说明

MP Biomedicals - 02151838

Crystalline
Enzyme inhibitor

MP Biomedicals - 05222306

MP Biomedicals Rare Chemical collection

DrugBank - DB02494

Drug information: experimental

Sigma Aldrich - 113069

包装
1, 5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 113069.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.