sodium 2-{4-[(2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl]phenoxy}acetate hydrate

• ChemBase编号: 155200
• 分子式: C19H23ClNNaO5
• 平均质量: 403.83239
• 单一同位素质量: 403.1162448
• SMILES: C[C@H](Cc1ccc(cc1)OCC(=O)[O-])NC[C@@H](c1cccc(c1)Cl)O.O.[Na+]
• Canonical SMILES: C[C@H](Cc1ccc(cc1)OCC(=O)[O-])NC[C@@H](c1cccc(c1)Cl)O.O.[Na+]
• InChI: InChI=1S/C19H22ClNO4.Na.H2O/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24;;/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24);;1H2/q;+1;/p-1/t13-,18+;;/m1../s1
• InChIKey: YTPAKDODIXRQTF-BNTHFPBMSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2-{4-[(2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl]phenoxy}acetate hydrate
• IUPAC传统名: sodium 2-{4-[(2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl]phenoxy}acetate hydrate
• 别名: (±)-(R*,R*)-[4-[2-[[2-(3-Chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetic acid sodium hydrate; BRL 37344A; BRL 37344 sodium salt hydrate

登记号

• CAS号: 127299-93-8(anhydrous)
• PubChem SID: 162249338; 24277764
• PubChem CID: 71312098

理论计算性质

• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 3.3408866
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7813822
• LogD (pH = 7.4): 0.7816305
• Log P: 0.7830215
• 摩尔折射率: 107.2446 cm^3
• 极化性: 37.83022 Å^3

分子性质

理化性质

• 溶解度: H2O: >10 mg/mL
• 外观: white solid

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 ... ADRB3(155)

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H21ClNNaO4 · xH2O

详细说明

Sigma Aldrich - B169

Caution
Hygroscopic; store desiccated.
Biochem/physiol Actions
BRL 37344 is a selective β3-adrenoceptor agonist. Studies support the hypothesis that there are peripheral β3 adrenergic receptors that can reduce food intake and that central β2 or β3 adrenergic receptors mediate the peripheral effects of the β3 agonist.