(1R)-2-(tert-butylamino)-1-(2,2-dimethyl-2,4-dihydro-1,3-benzodioxin-6-yl)ethan-1-ol; (2R,3R)-2,3-bis(4-methylbenzoyloxy)butanedioic acid

• ChemBase ID: 171876
• Molecular Formular: C36H43NO11
• Molecular Mass: 665.72672
• Monoisotopic Mass: 665.2836112
• SMILES: c12c(ccc(c1)[C@H](CNC(C)(C)C)O)OC(OC2)(C)C.c1(ccc(cc1)C(=O)O[C@H]([C@@H](OC(=O)c1ccc(cc1)C)C(=O)O)C(=O)O)C
• Canonical SMILES: O[C@H](c1ccc2c(c1)COC(O2)(C)C)CNC(C)(C)C.OC(=O)[C@@H]([C@H](C(=O)O)OC(=O)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C20H18O8.C16H25NO3/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-15(2,3)17-9-13(18)11-6-7-14-12(8-11)10-19-16(4,5)20-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);6-8,13,17-18H,9-10H2,1-5H3/t15-,16-;13-/m10/s1
• InChIKey: YLLMNTFLXQSSCQ-GCAOVTBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-2-(tert-butylamino)-1-(2,2-dimethyl-2,4-dihydro-1,3-benzodioxin-6-yl)ethan-1-ol; (2R,3R)-2,3-bis(4-methylbenzoyloxy)butanedioic acid
• IUPAC Traditional name: (1R)-2-(tert-butylamino)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol; (2R,3R)-2,3-bis(4-methylbenzoyloxy)butanedioic acid
• Synonyms: (αR)-α-[[(1,1-Dimethylethyl)amino]methyl]-2,2-dimethyl-4H-1,3-benzodioxin-6-methanol (2S,3S)-2,3-Bis[(4-methylbenzoyl)oxy]butanedioate; 1,3-O-Isopropylidene (R)-Albuterol (2S,3S)-Di-O-toluoyl Tartrate Salt

Database IDs

• CAS Number: 238762-33-9
• PubChem SID: 164227786
• PubChem CID: 71749596

CALCULATED PROPERTIES

• Acid pKa: 2.8210018
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7829022
• LogD (pH = 7.4): -1.8656341
• Log P: 4.1886425
• Molar Refractivity: 95.9398 cm^3
• Polarizability: 37.12853 Å^3
• Polar Surface Area: 127.2 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - I824710

Protected (R)-Albuterol