8-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 292050
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: O=c1[nH]c2c(c([C@@H](O)CN[C@H](C)Cc3ccc(OC)cc3)ccc2O)cc1
• Canonical SMILES: COc1ccc(cc1)C[C@H](NC[C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)C
• InChI: InChI=1S/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26)/t13-,19+/m1/s1
• InChIKey: IHOXNOQMRZISPV-YJYMSZOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: carmoterol
• Synonyms: 8-Hydroxy-5-((R)-1-hydroxy-2-(((R)-1-(4-methoxyphenyl)propan-2-yl)amino)ethyl)quinolin-2(1H)-one

Database IDs

• CAS Number: 147568-66-9
• MDL Number: MFCD16621079
• PubChem SID: 180677581
• PubChem CID: 63952

CALCULATED PROPERTIES

• Acid pKa: 8.515091
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.65309185
• LogD (pH = 7.4): 0.5330338
• Log P: 1.4865917
• Molar Refractivity: 106.7202 cm^3
• Polarizability: 40.137226 Å^3
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%