(2S)-2-amino-3-[4-hydroxy(1,2,3,4,5,6-13C6)phenyl](1,2,3-13C3)propanoic acid

• ChemBase编号: 135894
• 分子式: C9H11NO3
• 平均质量: 191.11584244
• 单一同位素质量: 191.10112165
• SMILES: [13cH]1[13cH][13c]([13cH][13cH][13c]1[13CH2][13C@@H]([13C](=O)O)[15NH2])O
• Canonical SMILES: O[13C](=O)[13C@H]([13CH2][13c]1[13cH][13cH][13c]([13cH][13cH]1)O)[15NH2]
• 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+1,5+1,6+1,7+1,8+1,9+1,10+1
• InChIKey: OUYCCCASQSFEME-CMLFETTRSA-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](1,2,3-^1^3C₃)propanoic acid
• IUPAC传统名: (2S)-2-amino-3-[4-hydroxy(1,2,3,4,5,6-^1^3C₆)phenyl](1,2,3-^1^3C₃)propanoic acid
• 别名: L-4-羟基苯基丙氨酸-13C9,15N; L-酪氨酸-13C9,15N; L-4-Hydroxyphenylalanine-13C9,15N; L-Tyrosine-13C9,15N; SILAC Amino Acid

登记号

• CAS号: 202407-26-9
• MDL号: MFCD00144701
• PubChem SID: 24881983; 162230165
• PubChem CID: 16217563

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

• 熔点: >300 °C (dec.)(lit.)
• 比旋光度: [α]25/D -12.0°, c = 1 in 1 M HCl
• 质量偏移: M+10

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1; 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95% (CP); 98% (CP)
• 光学纯度: ee: 99% (L-)
• 同位素纯度: 98 atom % 13C; 98 atom % 15N
• Mol. Weight: mol wt 190.92 by atom % calculation; mol wt 191.11 by atom % calculation
• 线性分子式: 4-HO-13C6H413CH213CH(15NH2)13CO2H

详细说明

Sigma Aldrich - 607991

包装
250 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.

Sigma Aldrich - 740977

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 - 658944

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.