Cas no 468741-03-9 ( )
structure
Product Name:
CAS No:468741-03-9
MF:C8H9N3
MW:147.177160978317
CID:930589
PubChem ID:22021046
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- Benzonitrile, 3,4-diamino-5-methyl- (9CI)
- 3,4-Diamino-5-methyl-benzonitrile
- SCHEMBL2339085
- 3,4-Diamino-5-methylbenzonitrile
- RENQQMGYOXDBQA-UHFFFAOYSA-N
- DB-023429
- AKOS006339056
- 468741-03-9
-
-
- Inchi： 1S/C8H9N3/c1-5-2-6(4-9)3-7(10)8(5)11/h2-3H,10-11H2,1H3
- InChI Key： RENQQMGYOXDBQA-UHFFFAOYSA-N
- SMILES： NC1C(=CC(C#N)=CC=1C)N
Computed Properties
- Exact Mass: 147.08
- Monoisotopic Mass: 147.08
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 11
- Rotatable Bond Count: 0
- Complexity: 181
- 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
- Topological Polar Surface Area: 75.8A^2
- XLogP3: 0.6
Related Literature
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Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
-
Peiyuan Zeng,Xiaoxiao Wang,Ming Ye,Qiuyang Ma,Jianwen Li,Wanwan Wang,Baoyou Geng,Zhen Fang RSC Adv., 2016,6, 23074-23084
-
Helga Garcia,Rui Ferreira,Marija Petkovic,Jamie L. Ferguson,Maria C. Leit?o,H. Q. Nimal Gunaratne,Luís Paulo N. Rebelo Green Chem., 2010,12, 367-369
-
Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
-
Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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