N6-Benzyladenine - CAS 1214-39-7

Technical Data

IUPAC Name:	N-benzyl-7H-purin-6-amine
Description:	6-Benzylaminopurine, a purine-based first-generation synthetic cytokinin, which could stimulate plant growth.
Molecular Weight:	225.25
Molecular Formula:	C12H11N5
Canonical SMILES:	C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3
InChI:	InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)
InChI Key:	NWBJYWHLCVSVIJ-UHFFFAOYSA-N
Boiling Point:	529.4 ℃ at 760 mmHg
Melting Point:	229-233 ℃
Flash Point:	274°C
Purity:	95 %
Density:	1.393 g/cm³
Solubility:	Soluble in DMSO (42 mg/mL)
Appearance:	White to light yellow crystal powder
Storage:	Store at 2-8 ℃
MDL:	MFCD00005572
LogP:	2.03800
Refractive Index:	n20/D 1.418(lit.)
Stability:	Stable. Incompatible with strong oxidizing agents.
Vapor Pressure:	2.373X10-6 mPa (1.79X10-11 mm Hg) at 20 °C

GHS Hazard Statement:	H302 (71.9%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P201, P202, P261, P264, P270, P271, P273, P280, P281, P301+P312, P302+P352, P304+P340, P305+P351+P338, P308+P313, P312, P321, P330, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2021112213-A1	2,4-dioxo-1,4-dihydrothienopyrimidine compound, agricultural or horticultural fungicidal agent, or medical/animal antifungal agent, containing this	20191205
WO-2021107110-A1	Benzimidazole compound or salt thereof, agricultural and horticultural insecticidal and acaricidal agent comprising said compound, and method for using said insecticidal and acaricidal agent	20191128
WO-2021107113-A1	Benzimidazole compound or salts thereof, agricultural and horticultural insecticide/acaricide containing said compound, and method for using same	20191128
WO-2021093942-A1	TRANSGENIC PLANTS FROM THE BRASSICA spp. GENUS WITH MYCORRHIZATION CAPACITY AND HAVING AN INCREASED PRODUCTIVITY	20191112
WO-2021086775-A1	Weed control methods and related compositions and plants	20191101

PMID	Publication Date	Title	Journal
31186470	20190611	Amaryllidaceae alkaloids: identification and partial characterization of montanine production in Rhodophiala bifida plant	Scientific reports
23494219	20130501	A comparative study of anti-Candida activity and phenolic contents of the calluses from Lythrum salicaria L. in different treatments	Applied biochemistry and biotechnology
22987403	20130101	Micropropagation and maintenance of phytoplasmas in tissue culture	Methods in molecular biology (Clifton, N.J.)
23013724	20121121	Application of different chemometric strategies to voltammetric and UV-vis spectroscopic data to obtain a complexation model: study of the Cu(II) binding with the phytohormone 6-benzylaminopurine	The Analyst
22980641	20121019	Ultra-high performance liquid chromatography coupled to high resolution Orbitrap mass spectrometry for metabolomic profiling of the endogenous phytohormonal status of the tomato plant	Journal of chromatography. A

Complexity:	241
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:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	225.10144537
Rotatable Bond Count:	3
Topological Polar Surface Area:	66.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1