Cas no 38314-91-9 ( )
structure
Product Name:
CAS No:38314-91-9
MF:C12H9N3O2
MW:227.218762159348
CID:923336
PubChem ID:5386115
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- 1-methyl-6-nitro-9H-pyrido[3,4-b]indole
- 6-nitro-1-methyl-9H-pyrido[3,4-b]indole
- 6-Nitroharman
- 6-nitroharmane
- 6-nitro-harmane
- 9H-Pyrido(3,4-b)indole, 1-methyl-6-nitro-
- AC1NTQ4K
- BRN 0225341
- LS-133557
- NSC527515
- CHEMBL5184715
- 38314-91-9
- NSC 527515
- 1-Methyl-6-nitro-9H-pyrido(3,4-b)indole
- UNII-X5U8FJC62M
- 1-methyl-6-nitro-9H-beta-carboline
- DTXSID80191682
- X5U8FJC62M
- NSC-527515
- 4-23-00-01602 (Beilstein Handbook Reference)
- SCHEMBL16892225
-
-
- Inchi： 1S/C12H9N3O2/c1-7-12-9(4-5-13-7)10-6-8(15(16)17)2-3-11(10)14-12/h2-6,14H,1H3
- InChI Key： KHTDXKAUSUJSQZ-UHFFFAOYSA-N
- SMILES： [O-][N+](C1C=CC2=C(C=1)C1C=CN=C(C)C=1N2)=O
Computed Properties
- Exact Mass: 227.06957
- Monoisotopic Mass: 227.069476538g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 17
- Rotatable Bond Count: 0
- Complexity: 317
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.4
- Topological Polar Surface Area: 74.5?2
Experimental Properties
- PSA: 71.82
Related Literature
-
Bidyut Kumar Kundu,Rinky Singh,Ritudhwaj Tiwari,Debasis Nayak New J. Chem., 2019,43, 4867-4877
-
Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
-
Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
-
5. An integrated microfluidic 3D tumor system for parallel and high-throughput chemotherapy evaluation?Dan Liu,Rui Hu,Zhongchao Huang,Meilin Sun,Kai Han Analyst, 2020,145, 6447-6455
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