Cas no 52731-29-0 (dimethyl 2-cyclohexyl-1-oxo-6-phenyl-1,2-dihydro-2-benzazocine-4,5-dicarboxylate)
52731-29-0 structure
Product Name:dimethyl 2-cyclohexyl-1-oxo-6-phenyl-1,2-dihydro-2-benzazocine-4,5-dicarboxylate
CAS No:52731-29-0
MF:C27H27NO5
MW:445.506987810135
CID:937358
PubChem ID:318572
Update Time:2025-04-19
dimethyl 2-cyclohexyl-1-oxo-6-phenyl-1,2-dihydro-2-benzazocine-4,5-dicarboxylate Chemical and Physical Properties
Names and Identifiers
-
- dimethyl 2-cyclohexyl-1-oxo-6-phenyl-1,2-dihydro-2-benzazocine-4,5-dicarboxylate
- 2-Benzazocine-4,5-dicarboxylic acid, 2-cyclohexyl-1,2-dihydro-1-oxo-6-phenyl-, dimethyl ester
- 52731-29-0
- DS-007493
- Dimethyl 2-cyclohexyl-1,2-dihydro-1-oxo-6-phenyl-2-benzazocine-4, 5-dicarboxylate
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- Inchi： 1S/C27H27NO5/c1-32-26(30)22-17-28(19-13-7-4-8-14-19)25(29)21-16-10-9-15-20(21)23(24(22)27(31)33-2)18-11-5-3-6-12-18/h3,5-6,9-12,15-17,19H,4,7-8,13-14H2,1-2H3
- InChI Key： NHAHAIIWMNCEJA-UHFFFAOYSA-N
- SMILES： O=C1C2C=CC=CC=2C(C2C=CC=CC=2)=C(C(=O)OC)C(C(=O)OC)=CN1C1CCCCC1
Computed Properties
- Exact Mass: 445.18901
- Monoisotopic Mass: 445.18892296g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 33
- Rotatable Bond Count: 6
- Complexity: 816
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 2
- XLogP3: 4.4
- Topological Polar Surface Area: 72.9?2
Experimental Properties
- PSA: 72.91
dimethyl 2-cyclohexyl-1-oxo-6-phenyl-1,2-dihydro-2-benzazocine-4,5-dicarboxylate Related Literature
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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