3-Benzyladenine - CAS 7280-81-1

Catalog:	BB034701
Product Name:	3-Benzyladenine
CAS:	7280-81-1
Synonyms:	3-benzyl-7H-purin-6-imine

Technical Data

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Computed Properties

IUPAC Name:	3-benzyl-7H-purin-6-imine
Description:	3-Benzyladenine (CAS# 7280-81-1) is a useful research chemical.
Molecular Weight:	225.25
Molecular Formula:	C12H11N5
Canonical SMILES:	C1=CC=C(C=C1)CN2C=NC(=N)C3=C2N=CN3
InChI:	InChI=1S/C12H11N5/c13-11-10-12(15-7-14-10)17(8-16-11)6-9-4-2-1-3-5-9/h1-5,7-8,13H,6H2,(H,14,15)
InChI Key:	CZJZYCFVITYHDO-UHFFFAOYSA-N
Boiling Point:	373.4 °C at 760 mmHg
Density:	1.39 g/cm³
Appearance:	White to tan solid
MDL:	MFCD02167626
LogP:	2.03800

Publication Number	Title	Priority Date
WO-2019136093-A1	Inhibitors of low molecular weight protein tyrosine phosphatase (lmptp) and uses thereof	20180102
EP-3737683-A1	Inhibitors of low molecular weight protein tyrosine phosphatase (lmptp) and uses thereof	20180102
US-2020338084-A1	Inhibitors of low molecular weight protein tyrosine phosphatase (lmptp) and uses thereof	20180102
US-2014227206-A1	Cosmetic compositions containing substituted azole and methods for improving the appearance of aging skin	20130208
US-2014227207-A1	Cosmetic compositions containing substituted azole and methods for alleviating the signs of photoaged skin	20130208

PMID	Publication Date	Title	Journal
14654224	20031207	Cytokinin-induced differentiation of human myeloid leukemia HL-60 cells is associated with the formation of nucleotides, but not with incorporation into DNA or RNA	Biochimica et biophysica acta
11577198	20010901	The Arabidopsis AHK4 histidine kinase is a cytokinin-binding receptor that transduces cytokinin signals across the membrane	Plant & cell physiology
218008	19790201	3-Substituted adenines. In vitro enzyme inhibition and antiviral activity	Journal of medicinal chemistry

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Tert-butyl N-(7H-purin-6-yl)carbamate
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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, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	321
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	225.10144537
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	225.10144537
Rotatable Bond Count:	2
Topological Polar Surface Area:	68.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3