disodium 5-[(2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl]-2H-1,3-benzodioxole-2,2-dicarboxylate hydrate

• ChemBase ID: 133931
• Molecular Formular: C20H20ClNNa2O8
• Molecular Mass: 483.80724
• Monoisotopic Mass: 483.06728285
• SMILES: C[C@H](Cc1ccc2c(c1)OC(O2)(C(=O)[O-])C(=O)[O-])NC[C@@H](c1cccc(c1)Cl)O.O.[Na+].[Na+]
• Canonical SMILES: C[C@H](Cc1ccc2c(c1)OC(O2)(C(=O)[O-])C(=O)[O-])NC[C@@H](c1cccc(c1)Cl)O.O.[Na+].[Na+]
• InChI: InChI=1S/C20H20ClNO7.2Na.H2O/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27;;;/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27);;;1H2/q;2*+1;/p-2/t11-,15+;;;/m1.../s1
• InChIKey: BFEWLXURNRQQLY-BELDDISZSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-[(2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl]-2H-1,3-benzodioxole-2,2-dicarboxylate hydrate
• IUPAC Traditional name: disodium 5-[(2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl]-1,3-benzodioxole-2,2-dicarboxylate hydrate
• Synonyms: Disodium 5-[(2R)-2-[[(2R)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate hydrate; CL 316,243 hydrate

Database IDs

• CAS Number: 138908-40-4(anhydrous)
• MDL Number: MFCD19053158
• PubChem SID: 162228208; 24278325
• PubChem CID: 71308739

CALCULATED PROPERTIES

• Acid pKa: 1.6660299
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.5278934
• LogD (pH = 7.4): -2.1271067
• Log P: 1.0332557
• Molar Refractivity: 123.8061 cm^3
• Polarizability: 40.142536 Å^3
• Polar Surface Area: 130.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble10 mg/mL, clear
• Apperance: white to beige powder

Safety Information

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

Pharmacology Properties

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

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - C5976

Biochem/physiol Actions
CL 316,243 is a β3 adrenoceptor agonist; anti-obesity agent.