9-Boc-6-chloro-9H-purine - CAS 851165-38-3

Catalog:	BB037484
Product Name:	9-Boc-6-chloro-9H-purine
CAS:	851165-38-3
Synonyms:	6-chloro-9-purinecarboxylic acid tert-butyl ester; tert-butyl 6-chloropurine-9-carboxylate

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Computed Properties

IUPAC Name:	tert-butyl 6-chloropurine-9-carboxylate
Description:	9-Boc-6-chloro-9H-purine (CAS# 851165-38-3 ) is a useful research chemical.
Molecular Weight:	254.67
Molecular Formula:	C10H11ClN4O2
Canonical SMILES:	CC(C)(C)OC(=O)N1C=NC2=C1N=CN=C2Cl
InChI:	InChI=1S/C10H11ClN4O2/c1-10(2,3)17-9(16)15-5-14-6-7(11)12-4-13-8(6)15/h4-5H,1-3H3
InChI Key:	MYJWAZOEDABXLW-UHFFFAOYSA-N
LogP:	2.26290

Publication Number	Title	Priority Date
CA-2579302-A1	2-substituted-6-trifluoromethyl purine derivatives with adenosine-a3 antagonistic activity	20040909
EP-1797092-A1	2-substituted-6-trifluoromethyl purine derivatives with adenosine-a3 antagonistic activity	20040909
US-2006052331-A1	2-Substituted-6-trifluoromethyl purine derivatives with adenosine-A3 antagonistic activity	20040909
US-7371737-B2	2-substituted-6-trifluoromethyl purine derivatives with adenosine-A3 antagonistic activity	20040909
WO-2006027365-A1	2-substituted-6-trifluoromethyl purine derivatives with adenosine-a3 antagonistic activity	20040909

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	307
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	254.0570533
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	254.0570533
Rotatable Bond Count:	2
Topological Polar Surface Area:	69.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3