[ CAS No. 2346-74-9 ] {[proInfo.proName]}

Name: 2346-74-9|6-Chloro-9-methyl-9H-purine|97%
Brand: Ambeed
SKU: A106414
Price: 28.0 USD
Availability: InStock
Rating: 94 (30 reviews)

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

DV 2D 3D

3d Animation Molecule Structure of 2346-74-9

Structure of 2346-74-9 * Storage: {[proInfo.prStorage]}

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 2346-74-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2346-74-9 ]

SDS Specification

Alternatived Products of [ 2346-74-9 ]

Product Details of [ 2346-74-9 ]

CAS No. :	2346-74-9	MDL No. :	MFCD00127840
Formula :	C₆H₅ClN₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UEZNSCCMEMUEMO-UHFFFAOYSA-N
M.W :	168.58	Pubchem ID :	94844
Synonyms :

Calculated chemistry of [ 2346-74-9 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.59
TPSA :	43.6 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	0.99

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	0.851 mg/ml ; 0.00505 mol/l
Class :	Soluble
Log S (Ali) :	-1.8
Solubility :	2.7 mg/ml ; 0.016 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	0.776 mg/ml ; 0.0046 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Safety of [ 2346-74-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 2346-74-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 2346-74-9 ]
Downstream synthetic route of [ 2346-74-9 ]

[ 2346-74-9 ] Synthesis Path-Upstream 1~8

1
[ 87-42-3 ]
[ 74-88-4 ]
[ 5440-17-5 ]
[ 2346-74-9 ]

Reference： [1] Tetrahedron, 2002, vol. 58, # 15, p. 2985 - 2996
[2] Journal of Organic Chemistry, 2018, vol. 83, # 12, p. 6334 - 6353
[3] Journal of Organic Chemistry, 2018, vol. 83, # 12, p. 6334 - 6353
[4] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 9, p. 3127 - 3133
[5] Journal of Medicinal Chemistry, 2009, vol. 52, # 22, p. 7284 - 7288
[6] Organic Letters, 2016, vol. 18, # 1, p. 16 - 19

2
[ 67-56-1 ]
[ 87-42-3 ]
[ 5440-17-5 ]
[ 2346-74-9 ]

Reference： [1] Phytochemistry, 2010, vol. 71, # 7, p. 823 - 830

3
[ 87-42-3 ]
[ 74-88-4 ]
[ 2346-74-9 ]

Yield	Reaction Conditions	Operation in experiment
74.6%	Stage #1: With sodium hydride In tetrahydrofuran at 0℃; for 0.5 h; Reflux Stage #2: at 20℃; for 1 h;	To a solution of 6-chloro-9H-purine (3.00 g, 20.0 mmol) in anhydrous THF (100 mL)cooled to 0 ^oC, 60percent sodium hydride (1.2 g, 30.0 mmol) were added portionwise. After the reaction suspension was refluxed for 0.5 hour in the ice bath, MeI (2.82 g,20.0 mmol) was added and the reaction mixture was stirred for 1 hour at room temperature. The mixture was diluted in 100 mL H₂O and extracted with EtOAc (30 mL x 3). The combined organic layer was dried with anhydrous MgCl₂ and the solvent was evaporated in vacuum. The crude solid was purified through a silica gel column, eluting with 20 percent ether acetate/petroleum. White solid was obtained in a yield of 74.6percent (2.50 g). ESI-MS m/z: 169.1 [M+H]⁺. ¹H NMR (300 MHz, DMSO-d₆): 3.72 (3H, s, CH3), 8.72 (1H, s, H-purine), 9.15 (1H, s, H-purine).

Reference： [1] European Journal of Medicinal Chemistry, 2014, vol. 89, p. 581 - 596
[2] Synthesis, 2007, # 2, p. 219 - 224
[3] Angewandte Chemie - International Edition, 2018, vol. 57, # 18, p. 5134 - 5138[4] Angew. Chem., 2018, vol. 130, # 18, p. 5228 - 5232,5
[5] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 1, p. 139 - 149
[6] European Journal of Medicinal Chemistry, 2004, vol. 39, # 5, p. 433 - 447
[7] Patent: WO2014/75392, 2014, A1, . Location in patent: Page/Page column 123
[8] European Journal of Medicinal Chemistry, 2017, vol. 138, p. 1126 - 1134

4
[ 87-42-3 ]
[ 74-88-4 ]
[ 5440-17-5 ]
[ 2346-74-9 ]

5
[ 52602-68-3 ]
[ 2346-74-9 ]

Reference： [1] Patent: US5057517, 1991, A,

6
[ 122-51-0 ]
[ 52602-68-3 ]
[ 2346-74-9 ]

Reference： [1] Journal of the American Chemical Society, 1957, vol. 79, p. 490,493
[2] Patent: WO2012/37226, 2012, A1, . Location in patent: Page/Page column 157-158

7
[ 87-42-3 ]
[ 74-88-4 ]
[ 2346-74-9 ]

Reference： [1] Medicinal Chemistry Research, 2013, vol. 22, # 3, p. 1470 - 1479

8
[ 67-56-1 ]
[ 87-42-3 ]
[ 5440-17-5 ]
[ 2346-74-9 ]

Reference： [1] Phytochemistry, 2010, vol. 71, # 7, p. 823 - 830

Same Skeleton Products

Related Products

Historical Records

Related Functional Groups of
[ 2346-74-9 ]

Chlorides

[ 2382-10-7 ]

2,6-Dichloro-9-methyl-9H-purine

Similarity: 0.90

[ 5440-17-5 ]

6-Chloro-7-methyl-7H-purine

Similarity: 0.83

[ 1651-29-2 ]

6-Chloro-2-fluoro-9H-purine

Similarity: 0.82

[ 87-42-3 ]

6-Chloro-7H-purine

Similarity: 0.81

[ 79064-26-9 ]

9-Benzyl-2,6-dichloro-9H-purine

Similarity: 0.78

Related Parent Nucleus of
[ 2346-74-9 ]

Purines