[ CAS No. 938-55-6 ] {[proInfo.proName]}

Name: 938-55-6|N,N-Dimethyl-7H-purin-6-amine|97%
Brand: Ambeed
SKU: A103153
Price: 6.0 USD
Availability: InStock
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3d Animation Molecule Structure of 938-55-6

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Quality Control of [ 938-55-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 938-55-6 ]

SDS Specification

Alternatived Products of [ 938-55-6 ]

Product Details of [ 938-55-6 ]

CAS No. :	938-55-6	MDL No. :	MFCD00005573
Formula :	C₇H₉N₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BVIAOQMSVZHOJM-UHFFFAOYSA-N
M.W :	163.18	Pubchem ID :	3134
Synonyms :	6-Dimethylaminopurine	Chemical Name :	N,N-Dimethyl-7H-purin-6-amine

Calculated chemistry of [ 938-55-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.89
TPSA :	57.7 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	0.42
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	2.66 mg/ml ; 0.0163 mol/l
Class :	Very soluble
Log S (Ali) :	-1.5
Solubility :	5.16 mg/ml ; 0.0316 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	0.882 mg/ml ; 0.00541 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Safety of [ 938-55-6 ]

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

Application In Synthesis of [ 938-55-6 ]

* 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 [ 938-55-6 ]
Downstream synthetic route of [ 938-55-6 ]

[ 938-55-6 ] Synthesis Path-Upstream 1~9

1
[ 68-12-2 ]
[ 87-42-3 ]
[ 938-55-6 ]

Yield	Reaction Conditions	Operation in experiment
82%	at 180℃; for 0.166667 h; Microwave irradiation	General procedure: A solution of 1 (1.10 g, 4.5 mmol), 2 (244 mg, 1 mmol), 3 (649 mg, 2.5 mmol), 4 (518 mg, 2 mmol), 5 (310 mg, 2 mmol), 6 (190 mg, 1 mmol) or 7 (340 mg, 2 mmol) in DMF (6 mL for 0.5 mmol of starting compound) was divided into several vials. Each vial contained starting compound (0.5 mmol) and DMF (6 mL). The solutions were heated under microwave irradiation. Reaction mixtures were collected and evaporated in vacuo. For 10, 11, 12, 13, and 16 the residue was applied on silica gel column and flash chromatographed. For 14 and 15 the residue was partitioned between water (60 mL) and EtOAc (50 mL). The water layer was extracted with EtOAc (3.x.40 mL), dried over anhydrous MgSO₄, filtered, and evaporated.

Reference： [1] Synthetic Communications, 2004, vol. 34, # 16, p. 2925 - 2930
[2] Tetrahedron, 2011, vol. 67, # 5, p. 866 - 871

2
[ 124-40-3 ]
[ 87-42-3 ]
[ 938-55-6 ]

Reference： [1] Collection of Czechoslovak Chemical Communications, 2001, vol. 66, # 10, p. 1545 - 1592
[2] Journal of Heterocyclic Chemistry, 1983, vol. 20, p. 295 - 299

3
[ 506-59-2 ]
[ 68-94-0 ]
[ 938-55-6 ]

Reference： [1] Synthesis, 1995, # 3, p. 265 - 270
[2] Synthesis, 1982, vol. No. 6, p. 480 - 482

4
[ 506-59-2 ]
[ 87-42-3 ]
[ 938-55-6 ]

Reference： [1] Chemical & Pharmaceutical Bulletin, 1980, vol. 28, # 6, p. 1920 - 1924

5
[ 81693-59-6 ]
[ 124-40-3 ]
[ 1188-33-6 ]
[ 938-55-6 ]

Reference： [1] European Journal of Organic Chemistry, 2007, # 29, p. 4881 - 4887

6
[ 81693-59-6 ]
[ 124-40-3 ]
[ 938-55-6 ]

Reference： [1] European Journal of Organic Chemistry, 2007, # 29, p. 4881 - 4887

7
[ 68-94-0 ]
[ 938-55-6 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1983, vol. 20, p. 295 - 299

8
[ 35665-58-8 ]
[ 938-55-6 ]

Reference： [1] Tetrahedron, 1987, vol. 43, # 6, p. 1133 - 1140

9
[ 81332-52-7 ]
[ 938-55-6 ]

Reference： [1] Tetrahedron, 1987, vol. 43, # 6, p. 1133 - 1140

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