[ CAS No. 670-96-2 ] {[proInfo.proName]}

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Quality Control of [ 670-96-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 670-96-2 ]

SDS Specification

Alternatived Products of [ 670-96-2 ]

Product Details of [ 670-96-2 ]

CAS No. :	670-96-2	MDL No. :	MFCD00005186
Formula :	C₉H₈N₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZCUJYXPAKHMBAZ-UHFFFAOYSA-N
M.W :	144.17	Pubchem ID :	69591
Synonyms :

Calculated chemistry of [ 670-96-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.02
TPSA :	28.68 ?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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.465 mg/ml ; 0.00322 mol/l
Class :	Soluble
Log S (Ali) :	-1.94
Solubility :	1.66 mg/ml ; 0.0115 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.027 mg/ml ; 0.000187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

Safety of [ 670-96-2 ]

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

Application In Synthesis of [ 670-96-2 ]

* 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 [ 670-96-2 ]

[ 670-96-2 ] Synthesis Path-Downstream 1~8

1
[ 670-96-2 ]
[ 2314-97-8 ]
[ 33469-36-2 ]

Reference： [1]Journal of Organic Chemistry,1982,vol. 47,p. 2867 - 2872
[2]Journal of Fluorine Chemistry,2010,vol. 131,p. 98 - 105

2
[ 670-96-2 ]
[ 755039-55-5 ]
[ 1313518-37-4 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate;trans-N,N'-dimethyl-1,2-cyclohexyldiamine; copper(l) iodide; In 1,2-dimethoxyethane; at 200℃; for 2.0h;microwave irradiation;	A mixture of intermediate B (50 mg, 0.17 mmol), 2-phenyl-lH-imidazole (3.4 mmol, 20 equivalents, 490 mg), Cul (0.05 equivalents, 0.009 mmol, 1.7 mg), trans- l,2-bis(methylamino)cyclohexane (14.2 mg, 0.003 mL) and K2CO3 (1.7 mmol, 233 mg) in 2 mL of DME were heated in a microwave at 200 C for 2h. The reaction was diluted with DME, filtered through Celite and evaporated. The residue was purified by reverse phase HPLC using a gradient of 30-50% CH3CN (0.1% TFA) over 30 min with a flow rate of 20 mL/min eluting from a PCRP-5 column (2.5 x 30 cm). Following lyophylization, 22.8 mg of the title compound was obtained with a purity > 99%. ? NMR (CDCI3) delta: 7.9-7.3 (m, 8H), 4.2 (m, 1H), 3.55 (m, 1H), 3.3 (s, 3H), 2.0-1.1 (m, 10H) and 0.85 ppm (t, 3H); LCMS: 403.2 m/z (M+H)+; ret. Time: 3.77 min (Analytical Method A).

Reference： [1]Patent: WO2011/79114,2011,A1 .Location in patent: Page/Page column 119

3
[ 670-96-2 ]
[ 14651-42-4 ]
[ 1415725-27-7 ]

Reference： [1]Chemistry - A European Journal,2012,vol. 18,p. 13633 - 13637

4
[ 670-96-2 ]
[ 57310-39-1 ]
6-methylimidazo[1,2-f]phenanthridine [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2013,vol. 11,p. 7966 - 7977

5
[ 670-96-2 ]
[ 2926-30-9 ]
[ 33469-36-2 ]

Reference： [1]RSC Advances,2015,vol. 5,p. 29766 - 29773

6
[ 13534-90-2 ]
[ 670-96-2 ]
C₁₄H₉N₃ [ No CAS ]

Reference： [1]Patent: US2018/337349,2018,A1 .Location in patent: Paragraph 0411

7
[ 670-96-2 ]
[ 77332-79-7 ]
C₁₄H₉N₃ [ No CAS ]

Reference： [1]Patent: US2018/337349,2018,A1 .Location in patent: Paragraph 0414

8
[ 4278-08-4 ]
[ 670-96-2 ]

Reference： [1]Organic Letters,2019,vol. 21,p. 2482 - 2487

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