[ CAS No. 16269-66-2 ] {[proInfo.proName]}

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2D 3D

Structure of 16269-66-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16269-66-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 16269-66-2 ]

SDS Specification

Alternatived Products of [ 16269-66-2 ]

Product Details of [ 16269-66-2 ]

CAS No. :	16269-66-2	MDL No. :	MFCD00122144
Formula :	C₆H₃ClN₂S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TWTODSLDHCDLDR-UHFFFAOYSA-N
M.W :	170.62	Pubchem ID :	2735821
Synonyms :

Calculated chemistry of [ 16269-66-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.43
TPSA :	54.02 ?2

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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.347 mg/ml ; 0.00203 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.489 mg/ml ; 0.00286 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.106 mg/ml ; 0.000619 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Safety of [ 16269-66-2 ]

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

Application In Synthesis of [ 16269-66-2 ]

* 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.

Downstream synthetic route of [ 16269-66-2 ]

[ 16269-66-2 ] Synthesis Path-Downstream 1~1

1
[ 398491-61-7 ]
[ 16269-66-2 ]
N-(6,6-dimethyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
68%	With hydrogenchloride; In 1,4-dioxane; ISOPROPYLAMIDE; at 140℃; for 0.5h;Microwave irradiation;	Example 1 : beta.beta-dimethyl-W-ttrans^-phenylcyclopropyll-S-tthienoES.Z-dlpyrimidin^-ylaminoJAbeta- dihydropyrrolo[3,4-c]pyrazole-5(1W)-carboxamide; .Preparation of Compound 1a: Lambda/-(6,6-dimethyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3- yl)thieno[3,2~d]pyrimidin-4-amine.; To a stirring solution of ferf-butyl 3-amino-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)- carboxylate (0.62g, 2.46 mmol) in DMA (3mL) was added 4-chlorothieno[3,2-c/]pyrimidine(0.44g, 1.05eq) and 4N HCI solution in 1,4-dioxane (0.65ml, 1.05eq). The resulting mixture was heated to 1400C for 0.5 EPO <DP n="45"/>hours in microwave reactor. It was cooled to room temperature and the compound 1a was precipitated. Filtration and washing with CH2CI2 provided compound 1a as a yellow solid (0.48 g, 68% yield). Compound 1a was directly carried onto the next reaction without further purification. LCMS (API-ES, M+H+): 287.0. To a stirring mixture compound 1a(0.12g, 0.42mmol), and TEA (0.117ml, 2eq) in DMSO (1ml) and CH2CI2 (2ml) was added trans-2-phenylcyclopropyl isocyanate (0.068ml, 1.1eq). The resulting mixture was stirred at room temperature for 2h. The reaction mixture was purified by prep-HPLC to provide the title compound 1 as a white solid (0.019g, 10%). 1H NMR (CD3OD) delta: 1.06 (m, 1H), 1.11 (m, 1H), 1.68 (d, J=4.04 Hz, 6 H), 1.98 (m, 1 H), 2.69 (m, 1 H), 4.43 (s, 2 H), 7.01 - 7.07 (m, 3 H), 7.11 - 7.17 (m, 2 H), 7.34 (d, J=5.56 Hz, 1 H), 8.04 (d, J=5.31 Hz, 1 H), 8.59 (s, 1 H). Anal. (C23H23N7OS-CSHOACO-SH2O) C, H, N. HPLC: >95% purity.

Reference： [1]Patent: WO2006/72831,2006,A1 .Location in patent: Page/Page column 43-44

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Technical Information

? Alkyl Halide Occurrence ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling

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[ 16269-66-2 ]

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