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

• ChemBase ID: 155200
• Molecular Formular: C19H23ClNNaO5
• Molecular Mass: 403.83239
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

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

CALCULATED PROPERTIES

• Polar Surface Area: 81.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 3.3408866
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7813822
• LogD (pH = 7.4): 0.7816305
• Log P: 0.7830215
• Molar Refractivity: 107.2446 cm^3
• Polarizability: 37.83022 Å^3

PROPERTIES

Physical Property

• Solubility: H2O: >10 mg/mL
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... ADRB3(155)

Product Information

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

DETAILS

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.