(1S,3R)-1-aminocyclopentane-1,3-dicarboxylic acid hydrate

• ChemBase编号: 131762
• 分子式: C7H13NO5
• 平均质量: 191.18182
• 单一同位素质量: 191.07937252
• SMILES: C1C[C@](C[C@@H]1C(=O)O)(C(=O)O)N.O
• Canonical SMILES: OC(=O)[C@@H]1CC[C@@](C1)(N)C(=O)O.O
• InChI: InChI=1S/C7H11NO4.H2O/c8-7(6(11)12)2-1-4(3-7)5(9)10;/h4H,1-3,8H2,(H,9,10)(H,11,12);1H2/t4-,7+;/m1./s1
• InChIKey: AZRMVYVZWAKHMR-RERZVJIGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-1-aminocyclopentane-1,3-dicarboxylic acid hydrate
• IUPAC传统名: (1S,3R)-1-aminocyclopentane-1,3-dicarboxylic acid hydrate
• 别名: trans-(±)-1-Amino-1,3-cyclopentanedicarboxylic acid monohydrate; trans-(±)-ACPD monohydrate

登记号

• CAS号: 67684-64-4(anhydrous)
• MDL号: MFCD11046039
• PubChem SID: 162226039; 24277952
• PubChem CID: 16218853

理论计算性质

• Acid pKa: 1.8967843
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.8816943
• LogD (pH = 7.4): -5.6090703
• Log P: -2.6539378
• 摩尔折射率: 38.6963 cm^3
• 极化性: 15.608209 Å^3
• 极化表面积: 100.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble1 mg/mL
• 外观: white solid

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332
• GHS警示性声明: P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 相关基因信息: human ... GRM1(2911), GRM2(2912), GRM3(2913), GRM4(2914), GRM5(2915), GRM6(2916), GRM7(2917), GRM8(2918)

产品相关信息

• 纯度: ≥97% (NMR)

详细说明

Sigma Aldrich - A155

Biochem/physiol Actions
Excitatory amino acid receptor agonist; selective for the metabotropic glutamate receptor subtype.
Other Notes
Note: under IUPAC nomenclature, this compound is designated cis.

Sigma Aldrich - A8063

Biochem/physiol Actions
Agonist at quisqualate metabotropic receptors (GluR1 and GluR5), and at GluR2 and GluR3 receptors, but not at receptors sensitive to AP4