Cas no 596-54-3 (Ibogamine-18-carboxylicacid, 13-methoxy-, methyl ester)
596-54-3 structure
Product Name:Ibogamine-18-carboxylicacid, 13-methoxy-, methyl ester
CAS No:596-54-3
MF:C22H28N2O3
MW:368.469326019287
CID:380448
PubChem ID:99199
Update Time:2025-04-19
Ibogamine-18-carboxylicacid, 13-methoxy-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Ibogamine-18-carboxylicacid, 13-methoxy-, methyl ester
- iso-voacangine
- Butanoic acid, 3-methyl-, 2,2-dichloroethenyl ester
- CTK2B6823
- isovoacangine
- DTXSID601316325
- 596-54-3
- NSC 195198
- Ibogamine-18-carboxylic acid, 13-methoxy-, methyl ester
- (-)-Isovoacangine
- NSC-195198
- CHEMBL360427
- NSC195198
- MLS000728621
- MLSMR
- SMR000470800
- Isovacangine
-
- Inchi： 1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-17(7-8-24(12-13)20(14)22)16-6-5-15(26-2)10-18(16)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14+,20+,22-/m1/s1
- InChI Key： FPUHKQMDWMVBRI-PHKAQXKASA-N
- SMILES： O(C)C([C@]12C3=C(C4C=CC(=CC=4N3)OC)CCN3C[C@H](C[C@H](CC)[C@H]31)C2)=O
Computed Properties
- Exact Mass: 368.21000
- Monoisotopic Mass: 368.20999276g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 27
- Rotatable Bond Count: 4
- Complexity: 598
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 4
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.5
- Topological Polar Surface Area: 54.6?2
Experimental Properties
- PSA: 54.56000
- LogP: 3.20170
Ibogamine-18-carboxylicacid, 13-methoxy-, methyl ester Related Literature
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Joseph H. Bisesi,Tara Sabo-Attwood Environ. Sci.: Nano, 2014,1, 574-583
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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
-
Albertus D. Handoko,Khoong Hong Khoo,Teck Leong Tan,Hongmei Jin,Zhi Wei Seh J. Mater. Chem. A, 2018,6, 21885-21890
-
Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
596-54-3 (Ibogamine-18-carboxylicacid, 13-methoxy-, methyl ester) Related Products
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