Cas no 5444-84-8 (6h-purin-6-one, 3,9-dihydro-9-butyl-)
5444-84-8 structure
Product Name:6h-purin-6-one, 3,9-dihydro-9-butyl-
CAS No:5444-84-8
MF:C9H12N4O
MW:192.217781066895
CID:941328
PubChem ID:135415822
Update Time:2025-04-19
6h-purin-6-one, 3,9-dihydro-9-butyl- Chemical and Physical Properties
Names and Identifiers
-
- 6h-purin-6-one, 3,9-dihydro-9-butyl-
- 9-butyl-1,8-dimethyl-3,9-dihydro-purine-2,6-dione
- 9-butyl-1,9-dihydro-purin-6-one
- AC1LD9Q0
- CTK2E7389
- HMS2398K08
- Oprea1_647951
- STK169382
- DS-009070
- NIOSH/UP0791700
- NSC-19207
- 9-butyl-6,9-dihydro-3H-purin-6-one
- NSC 19207
- 3,9-Dihydro-9-butyl-6H-purin-6-one
- 9-Butyl-9H-purin-6-ol
- NSC19207
- UP07917000
- WLN: T56 BN DN FM HNVJ D4
- 9-Butyl-3H-purin-6(9H)-one
- 5444-84-8
- DTXSID30969595
- 6H-Purin-6-one,9-dihydro-9-butyl-
-
- Inchi： 1S/C9H12N4O/c1-2-3-4-13-6-12-7-8(13)10-5-11-9(7)14/h5-6H,2-4H2,1H3,(H,10,11,14)
- InChI Key： PYQRTVFFAKSPAO-UHFFFAOYSA-N
- SMILES： O=C1C2=C(N=CN1)N(C=N2)CCCC
Computed Properties
- Exact Mass: 192.10126
- Monoisotopic Mass: 192.101
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 3
- Complexity: 253
- 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: 0.6
- Topological Polar Surface Area: 59.3?2
Experimental Properties
- Density: 1.35
- Boiling Point: 430.2°C at 760 mmHg
- Flash Point: 214°C
- Refractive Index: 1.665
- PSA: 59.28
- LogP: 0.91970
6h-purin-6-one, 3,9-dihydro-9-butyl- Related Literature
-
Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
-
Xiao Liu,Jun Xu,Yinyun Lv,Wenyu Wu,Weisheng Liu,Yu Tang Dalton Trans., 2013,42, 9840-9846
-
Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
-
Priyambada Nayak,Tanmaya Badapanda,Anil Kumar Singh,Simanchalo Panigrahi RSC Adv., 2017,7, 16319-16331
-
Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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