CAS No.186692-46-6,ROSCOVITINE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	186692-46-6
Name:	ROSCOVITINE
Article Data:	5

Formula:	C₁₉H₂₆N₆O
Molecular Weight:	354.455
Synonyms:	1-Butanol,2-[[9-(1-methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-, (R)-;(R)-Roscovitine;2-(R)-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine;CYC 202;R-Roscovitine;Roscovitin;Seliciclib;
Density:	1.25 g/cm³
Melting Point:	106～107℃
Boiling Point:	577.5 °C at 760 mmHg
Flash Point:	303.1 °C
Appearance:	White to off-white solid.
Safety:	22-24/25
PSA:	87.89000
LogP:	3.34810

Synthetic route

: 482615-52-1
N-benzyl-2-fluoro-9-isopropyl-purin-6-amine

: 5856-63-3
(2R)-2-aminobutan-1-ol

: 186692-46-6
roscovitine

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide; butan-1-ol at 140℃; for 48h; Inert atmosphere;	93%

: 5856-63-3
(2R)-2-aminobutan-1-ol

: 186692-41-1
2-chloro-6-phenylmethylamino-9-iso-propylpurine

: 186692-46-6
roscovitine

Conditions

Conditions	Yield
at 160℃; for 8h; Inert atmosphere; Large scale reaction;	89%
at 155 - 160℃; for 3h;	62%
at 160℃; for 5h;	59%
With tributyl-amine In dimethyl sulfoxide at 165℃; for 3h;

: 39639-47-9
N6-benzyl-2-chloroadenine

: 186692-46-6
roscovitine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 85 percent / K2CO3 / dimethylsulfoxide 2: 62 percent / 3 h / 155 - 160 °C View Scheme

: 3800-23-5
N-benzyl-2-fluoro-9H-purin-6-amine

: 186692-46-6
roscovitine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: potassium carbonate / 2,4-dichlorophenoxyacetic acid dimethylamine / 48 h / 20 °C / Inert atmosphere 2: N-ethyl-N,N-diisopropylamine / dimethyl sulfoxide; butan-1-ol / 48 h / 140 °C / Inert atmosphere View Scheme

: 1651-29-2
6-chloro-2-fluoropurine

: 186692-46-6
roscovitine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: N-ethyl-N,N-diisopropylamine / butan-1-ol / 19.5 h / 0 - 20 °C / Inert atmosphere 2: potassium carbonate / 2,4-dichlorophenoxyacetic acid dimethylamine / 48 h / 20 °C / Inert atmosphere 3: N-ethyl-N,N-diisopropylamine / dimethyl sulfoxide; butan-1-ol / 48 h / 140 °C / Inert atmosphere View Scheme

: 100-46-9
benzylamine

: 186692-46-6
roscovitine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: N-ethyl-N,N-diisopropylamine / butan-1-ol / 19.5 h / 0 - 20 °C / Inert atmosphere 2: potassium carbonate / 2,4-dichlorophenoxyacetic acid dimethylamine / 48 h / 20 °C / Inert atmosphere 3: N-ethyl-N,N-diisopropylamine / dimethyl sulfoxide; butan-1-ol / 48 h / 140 °C / Inert atmosphere View Scheme

: 104963-54-4
4-(nitrooxy)butanoic acid

: 186692-46-6
roscovitine

: 1428319-98-5
(2R)-2-[[6-benzylamino-9-isopropyl-9H-purin-2-yl]amino]butyl 4-(nitrooxy)-butanoate

Conditions

Conditions	Yield
With dmap; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide In pyridine at 20℃; for 4h;	48%

: 482615-52-1
N-benzyl-2-fluoro-9-isopropyl-purin-6-amine

: 5856-63-3
(2R)-2-aminobutan-1-ol

: 186692-46-6
roscovitine

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide; butan-1-ol at 140℃; for 48h; Inert atmosphere;	93%

: 5856-63-3
(2R)-2-aminobutan-1-ol

: 186692-41-1
2-chloro-6-phenylmethylamino-9-iso-propylpurine

: 186692-46-6
roscovitine

Conditions

Conditions	Yield
at 160℃; for 8h; Inert atmosphere; Large scale reaction;	89%
at 155 - 160℃; for 3h;	62%
at 160℃; for 5h;	59%
With tributyl-amine In dimethyl sulfoxide at 165℃; for 3h;

: 39639-47-9
N6-benzyl-2-chloroadenine

: 186692-46-6
roscovitine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 85 percent / K2CO3 / dimethylsulfoxide 2: 62 percent / 3 h / 155 - 160 °C View Scheme

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Chemistry

Molecular Structure of Roscovitine (CAS NO.186692-46-6):

IUPAC Name: (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
Empirical Formula: C₁₉H₂₆N₆O
Molecular Weight: 354.4493
H bond acceptors: 7
H bond donors: 3
Freely Rotating Bonds: 7
Polar Surface Area: 59.31 Å²
Index of Refraction: 1.643
Molar Refractivity: 101.98 cm³
Molar Volume: 281.8 cm³
Surface Tension: 47.4 dyne/cm
Density: 1.25 g/cm³
Flash Point: 303.1 °C
Enthalpy of Vaporization: 90.94 kJ/mol
Boiling Point: 577.5 °C at 760 mmHg
Vapour Pressure: 3.52E-14 mmHg at 25°C
InChI
InChI=1/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
Smiles
C([C@@H](CC)Nc1nc2n(cnc2c(n1)NCc1ccccc1)C(C)C)O
Storage Temp: −20°C
Product Categories: API intermediates

Safety Profile

Safety Statements: 22-24/25
S22:Do not breathe dust.
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3

Specification

Roscovitine , with CAS number of 186692-46-6, can be called 2-(R)-(1-ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine ; 2-(1-ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine ; 6-benzylamino-2-(r)-[(1-ethyl)-2-hydroxyethylamino]-9-isopropylpurine ; roscovitine ; (r)-roscovitine ; (r)-2-(1-ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine ; p34 cdc2 ; r-roscovitine 98% (hplc) .