4-[(1R)-1-amino-1-carboxyethyl]benzoic acid

• ChemBase编号: 3867
• 分子式: C10H11NO4
• 平均质量: 209.19864
• 单一同位素质量: 209.06880784
• SMILES: CC(N)(C(=O)O)c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)C(C(=O)O)(N)C
• InChI: InChI=1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/t10-/m1/s1
• InChIKey: DNCAZYRLRMTVSF-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R)-1-amino-1-carboxyethyl]benzoic acid; 4-(1-amino-1-carboxyethyl)benzoic acid
• IUPAC传统名: 4-[(1R)-1-amino-1-carboxyethyl]benzoic acid; 4-(1-amino-1-carboxyethyl)benzoic acid
• 别名: 4-(1-Amino-1-Carboxy-Ethyl)-Benzoic Acid; (±)-MCPG; (±)-α-Methyl-(4-carboxyphenyl)glycine

登记号

• CAS号: 146669-29-6
• MDL号: MFCD00210205
• PubChem SID: 46508907; 160967304; 24278286
• PubChem CID: 7019268

理论计算性质

JChem

• Acid pKa: 1.4630723
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.991079
• LogD (pH = 7.4): -4.60578
• Log P: -1.4436944
• 摩尔折射率: 52.3308 cm^3
• 极化性: 20.27417 Å^3
• 极化表面积: 100.62 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: -2.23
• LOG S: -2.07
• 溶解度: 1.77e+00 g/l

分子性质

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

药理学性质

• 相关基因信息: human ... GRM1(2911), GRM2(2912), GRM3(2913), GRM5(2915)rat ... Grm1(24414)

详细说明

DrugBank - DB04256

Drug information: experimental

Sigma Aldrich - M4796

Biochem/physiol Actions
Competitive antagonist at Group 1 (mGluR1 and mGluR5) and Group 2 (mGluR2 and mGluR3) metabotropic glutamate receptors.