Doleron
[CAS# 63482-28-0]

Identification

• Name: Doleron
• Synonyms: 2-Acetoxybenzoic Acid; (E)-1-Benzyloxy-2-(Dimethylaminomethyl)-2-Methyl-1-Phenyl-Pent-3-En-1-Ol; 2-Diethylaminoethyl Phenothiazine-10-Carboxylate; 1,5-Dimethyl-2-Phenyl-Pyrazol-3-One; 1,3,7-Trimethylpurine-2,6-Dione; Dihydrochloride
• Molecular Formula: C₆₉H₈₃Cl₂N₉O₁₁S
• Molecular Weight: 1317.43
• CAS Registry Number: 63482-28-0
• SMILES: O(C1=CC=CC=C1C(O)=O)C(=O)C.N3(C2=C([N](C=N2)C)C(=O)N(C3=O)C)C.N5(N(C4=CC=CC=C4)C(=O)C=C5C)C.[H+].[H+].C(N(CC)CC)COC(=O)N7C6=CC=CC=C6SC8=CC=CC=C78.[Cl-].[Cl-].C(N(C)C)C(C(OCC9=CC=CC=C9)(O)C%10=CC=CC=C%10)(C)\C=C\C
• InChI: 1S/C22H29NO2.C19H22N2O2S.C11H12N2O.C9H8O4.C8H10N4O2.2ClH/c1-5-16-21(2,18-23(3)4)22(24,20-14-10-7-11-15-20)25-17-19-12-8-6-9-13-19;1-3-20(4-2)13-14-23-19(22)21-15-9-5-7-11-17(15)24-18-12-8-6-10-16(18)21;1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10;1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;;/h5-16,24H,17-18H2,1-4H3;5-12H,3-4,13-14H2,1-2H3;3-8H,1-2H3;2-5H,1H3,(H,11,12);4H,1-3H3;2*1H/b16-5+
• InChIKey: FQCXODIEHUOTCQ-HLXCIQPBSA-N

Properties

• Boiling point: 453.4°C at 760 mmHg (Cal.)
• Flash point: 228°C (Cal.)