8-Chloro Caffeine - CAS 4921-49-7

Name: 8-Chloro Caffeine
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB026660
Product Name:	8-Chloro Caffeine
CAS:	4921-49-7
Synonyms:	8-Chloro-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione; NSC 6277; EINECS 225-552-1; 1,3,7-Trimethyl-2,6-dioxo-8-chloro.1H,3H,7H-xanthine; 8-chloro-1,3,7-trimethylxanthine; 8-chloro-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione; Dimenhydrinate EP Impurity E

Technical Data

IUPAC Name:	8-chloro-1,3,7-trimethylpurine-2,6-dione
Description:	8-Chloro Caffeine is a halogenated analog of Caffeine, which is a central nervous system (CNS) stimulant used as a cognitive enhancer to increase alertness and attention performance.
Molecular Weight:	228.64
Molecular Formula:	C8H9ClN4O2
Canonical SMILES:	CN1C2=C(N=C1Cl)N(C(=O)N(C2=O)C)C
InChI:	InChI=1S/C8H9ClN4O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14/h1-3H3
InChI Key:	HGKPGBJNNATDRR-UHFFFAOYSA-N
Boiling Point:	425.4±55.0°C (Predicted)
Melting Point:	190-192°C
Purity:	≥95%
Density:	1.600±0.10 g/cm³ (Predicted)
Solubility:	Soluble in Chloroform (Slightly), Methanol (Slightly)
Appearance:	White solid
Storage:	Store at 2-8°C
LogP:	-0.37590

Publication Number	Title	Priority Date
CN-113354646-A	8-aryloxy alkoxy substituted xanthine derivative and preparation method and application thereof	20210706
US-2020306252-A1	Composition for preventing and/or treating dementia	20190401
CN-108997350-B	Cyclin-dependent kinase 8 inhibitor	20180703
CN-110573509-A	MLKL inhibitors	20170228
US-2019381052-A1	MLKL Inhibitors	20170228

Complexity:	324
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	228.0414032
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	228.0414032
Rotatable Bond Count:	0
Topological Polar Surface Area:	58.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9