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Basic Information

Molecular Structure:
CAS No.:	1214-39-7
Name:	Benzyladenine
Article Data:	54

Formula:	C₁₂H₁₁N₅
Molecular Weight:	225.253
Synonyms:	6-Benzylamino Purine;6-Benzylaminopurine ( 6-BA);Benzylaminopurine;6-Benzylaminopurine (6BA);6-Benzyl Adenine(6-Benzyl Aminopurine);6-Benzylaminopurine;BA;6-Benzylaminopurine *;6-Benzylamino purine (6-BA);N-benzyl-7H-purin-6-amine;Paturyl;N-Benzyl-9H-purin-6-amine;N-(Phenylmethyl)-1H-purin-6-amine;BA (growth stimulator);6-(Benzylamino)purine;Prestwick_414;6-Benzylaminopurine (6-BA);N6-Benzyladenine;BAP (growth stimulant);N(6)-Benzylaminopurine;1H-Purin-6-amine,N-(phenylmethyl)-;Aminopurine, 6-benzyl;6-Benzyl Aminopurine;6-benzylaminopurine BA;6-(n-Benzyl) Aminopurin;N-6-Benzyladenine;benzyl(purin-6-yl)amine;9H-Purin-6-amine, N-(phenylmethyl)-;
EINECS:	214-927-5
Density:	1.393 g/cm³
Melting Point:	229-233 °C
Boiling Point:	529.388 °C at 760 mmHg
Flash Point:	273.964 °C
Solubility:	soluble in water
Appearance:	white to light yellow crystalline powder
Hazard Symbols:	Xi,Xn
Risk Codes:	36/37/38-20/21/22
Safety:	9-24/25-36/37/39-26-23
Transport Information:	UN 2348 3/PG 3
PSA:	66.49000
LogP:	2.03800

Synthetic route

: 87-42-3
6-chloropurine

: 100-46-9
benzylamine

: 1214-39-7
6-benzyladenine

Conditions

Conditions	Yield
With triethylamine In ethanol for 5h; Reflux;	96%
at 100℃; for 0.0833333h; microwave irradiation;	95%
With indium(III) chloride In acetonitrile at 120℃; for 1h; Microwave irradiation; regioselective reaction;	93%

: 4294-16-0
N6-Benzyladenosine

: 1214-39-7
6-benzyladenine

Conditions

Conditions	Yield
With hydrogenchloride In water at 100℃; for 3h; Reagent/catalyst; Temperature;	92%

: phenylmagnesium bromide

: 111098-24-9
Benzotriazol-1-ylmethyl-(9H-purin-6-yl)-amine

: 1214-39-7
6-benzyladenine

Conditions

Conditions	Yield
In diethyl ether at 25℃; for 16h;	80%

: 19769-32-5
6-methylsulfonylpurine

: 100-46-9
benzylamine

: 1214-39-7
6-benzyladenine

Conditions

Conditions	Yield
In butan-1-ol for 0.75h; Substitution;	78.2%

: 7-benzyl-6-benzylamino-2-chloropurine

: 1214-39-7
6-benzyladenine

Conditions

Conditions	Yield
With potassium hydroxide; hydrogen; palladium on activated charcoal In ethanol under 760 Torr; for 15h; Hydrogenation;	69%

: 20194-18-7
sodium phenyl-methanolate

: 66224-66-6, 66224-67-7, 66224-68-8, 66224-69-9, 134434-48-3, 134434-49-4, 134454-76-5, 134461-75-9
adenine

: 1214-39-7
6-benzyladenine

Conditions

Conditions	Yield
at 130℃; for 17h;	55%

: 7387-58-8, 80007-24-5
6-N-2',3',5'-tri-O-tetraacetyladenosine

A: 1214-39-7
6-benzyladenine

B: 18646-11-2
α-D-ribofuranosyl-1-phosphate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: potassium carbonate / N,N-dimethyl-formamide / 20 h / 20 °C 2: methanol; ammonia / 48 h / 20 °C 3: potassium dihydrogenphosphate; Escherichia coli purine nucleoside phosphorylase / 37 °C / pH 7.5 / aq. buffer; Enzymatic reaction View Scheme

: 1338578-76-9
N6-acetyl-2',3',5'-tri-O-acetyl-N6-benzyladenosine

A: 1214-39-7
6-benzyladenine

B: 18646-11-2
α-D-ribofuranosyl-1-phosphate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: methanol; ammonia / 48 h / 20 °C 2: potassium dihydrogenphosphate; Escherichia coli purine nucleoside phosphorylase / 37 °C / pH 7.5 / aq. buffer; Enzymatic reaction View Scheme

: 100-39-0
benzyl bromide

: 1214-39-7
6-benzyladenine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: potassium carbonate / N,N-dimethyl-formamide / 20 h / 20 °C 2: methanol; ammonia / 48 h / 20 °C 3: potassium dihydrogenphosphate; Escherichia coli purine nucleoside phosphorylase / 37 °C / pH 7.5 / aq. buffer; Enzymatic reaction View Scheme

: 4294-16-0
N6-Benzyladenosine

A: 1214-39-7
6-benzyladenine

B: 18646-11-2
α-D-ribofuranosyl-1-phosphate

Conditions

Conditions	Yield
With Escherichia coli purine nucleoside phosphorylase at 25℃; pH=7.5; Kinetics; aq. phosphate buffer; Enzymatic reaction;
With potassium dihydrogenphosphate; Escherichia coli purine nucleoside phosphorylase at 37℃; pH=7.5; Equilibrium constant; aq. buffer; Enzymatic reaction;

Raw Materials

100-39-0

50-66-8

87-42-3

Downstream Products

68-94-0

4294-16-0

100-46-9

2312-73-4

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Benzyladenine, with the CAS registry number 1214-39-7, is also known as Benzyl(purin-6-yl)amine. It belongs to the product categories of Pharmaceutical Raw Materials; Miscellaneous; Purine; Amines; Biochemistry; Cytokinins; Nucleobases and their analogs; Nucleosides, Nucleotides & Related Reagents; Plant Growth Regulators; Plant Hormones. Its EINECS number is 214-927-5. This chemical's molecular formula is C₁₂H₁₁N₅ and molecular weight is 225.25. What's more, its systematic name is N-Benzyl-7H-purin-6-amine. Its classification codes are: (1)Agricultural Chemical; (2)Growth Substances; (3)Growth regulator / Fertilizer; (4)Mutation data; (5)Plant growth regulators. This chemical should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides. This substance is a first-generation synthetic cytokinin that elicits plant growth and development responses, setting blossoms and stimulating fruit richness by stimulating cell division. It is an inhibitor of respiratory kinase in plants, and increases post-harvest life of green vegetables.

Physical properties of Benzyladenine are: (1)ACD/LogP: 2.164; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.15; (4)ACD/LogD (pH 7.4): 2.16; (5)ACD/BCF (pH 5.5): 25.36; (6)ACD/BCF (pH 7.4): 25.92; (7)ACD/KOC (pH 5.5): 349.77; (8)ACD/KOC (pH 7.4): 357.43; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 66.49 Å²; (13)Index of Refraction: 1.766; (14)Molar Refractivity: 66.899 cm³; (15)Molar Volume: 161.701 cm³; (16)Polarizability: 26.521×10^-24cm³; (17)Surface Tension: 80.4 dyne/cm; (18)Density: 1.393 g/cm³; (19)Flash Point: 273.964 °C; (20)Enthalpy of Vaporization: 80.442 kJ/mol; (21)Boiling Point: 529.388 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation: this chemical can be prepared by 7(9)H-purin-6-ylamine and phenylmethanol; sodium salt at the temperature of 130 °C. The reaction time is 17 hours. The yield is about 55%.

Benzyladenine can be prepared by 7(9)H-purin-6-ylamine and phenylmethanol; sodium salt at the temperature of 130 °C

Uses of Benzyladenine: it can be used to produce by benzyl-(1-oxy-9H-purin-6-yl)-amine at the temperature of 30 °C. It will need regent MCPBA and solvent methanol with the reaction time of 20 hours. The yield is about 35%.

Benzyladenine can be used to produce by benzyl-(1-oxy-9H-purin-6-yl)-amine at the temperature of 30 °C

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. You must avoid contact with skin and eyes. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You should keep the container in a well-ventilated place. You must not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: n1c(c2c(nc1)ncn2)NCc3ccccc3
(2)Std. 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)
(3)Std. InChIKey: NWBJYWHLCVSVIJ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	1300mg/kg (1300mg/kg)	SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 19, Pg. 336, 1972.
mouse	LD50	skin	> 5gm/kg (5000mg/kg)		Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 19, Pg. 336, 1972.
mouse	LD50	subcutaneous	> 2300mg/kg (2300mg/kg)		Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 19, Pg. 336, 1972.
rat	LD50	oral	2125mg/kg (2125mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE	Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 19, Pg. 336, 1972.