2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl)phenyl]acetamide

• ChemBase ID: 174645
• Molecular Formular: C21H24N4O2S
• Molecular Mass: 396.50586
• Monoisotopic Mass: 396.16199703
• SMILES: c1(scc(n1)CC(=O)Nc1ccc(cc1)CCNC[C@H](O)c1ccccc1)N
• Canonical SMILES: O=C(Cc1csc(n1)N)Nc1ccc(cc1)CCNC[C@@H](c1ccccc1)O
• InChI: InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1
• InChIKey: PBAPPPCECJKMCM-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl)phenyl]acetamide
• IUPAC Traditional name: mirabegron
• Synonyms: Mirabegron (YM178); 2-Amino-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-4-thiazoleacetamide; (2R)-2-(2-Aminothiazol-4-yl)-4'-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]acetic Acid Anilide; YM 178; Mirabegron

Database IDs

• CAS Number: 223673-61-8
• PubChem SID: 164230555
• PubChem CID: 9865528

CALCULATED PROPERTIES

• Acid pKa: 13.836274
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.34376302
• LogD (pH = 7.4): 0.7005744
• Log P: 2.8864114
• Molar Refractivity: 113.2311 cm^3
• Polarizability: 42.729744 Å^3
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 138-140°C

Safety Information

• Storage Condition: -20°C Freezer

Pharmacology Properties

• Target: Adrenergic Receptor

Product Information

• Salt Data: Free Base

DETAILS

Toronto Research Chemicals - M364900

Potent bladder relaxant and reagent for diabetes remedy.