Cas no 18740-20-0 ( )
structure
Product Name:
CAS No:18740-20-0
MF:C5H5ClN4O
MW:172.572398900986
CID:907445
PubChem ID:266202
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- 2,4-diamino-6-chloropyrimidine-5-carbaldehyde
- 2,4-diamino-6-chloro-pyrimidine-5-carbaldehyde
- 2,4-Diamino-6-chlor-pyrimidin-carbaldehyd-(5)
- AC1L6FMO
- AC1Q3PTA
- AG-K-67070
- AR-1D3408
- CTK4D9527
- NCIOpen2_001746
- NSC103519
- 5-Pyrimidinecarboxaldehyde, 2,4-diamino-6-chloro-
- SCHEMBL6364307
- NSC-103519
- DTXSID80295639
- 18740-20-0
-
-
- Inchi： 1S/C5H5ClN4O/c6-3-2(1-11)4(7)10-5(8)9-3/h1H,(H4,7,8,9,10)
- InChI Key： FJRYLFSXNGBELH-UHFFFAOYSA-N
- SMILES： ClC1=C(C=O)C(N)=NC(N)=N1
Computed Properties
- Exact Mass: 172.01535
- Monoisotopic Mass: 172.015189
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 11
- Rotatable Bond Count: 1
- Complexity: 155
- 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: 94.9
- XLogP3: 0.5
Experimental Properties
- Density: 1.658
- Boiling Point: 489.1°C at 760 mmHg
- Flash Point: 249.6°C
- Refractive Index: 1.753
- PSA: 94.89
- LogP: 1.26930
Related Literature
-
Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
-
Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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