[ CAS No. 1000339-52-5 ] {[proInfo.proName]}

Name: 1000339-52-5|3-Fluoro-2-nitrobenzonitrile|97%
Brand: Ambeed
SKU: A127720
Price: 6.0 USD
Availability: InStock
Rating: 92 (25 reviews)

,{[proInfo.pro_purity]}

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

2D 3D

Structure of 1000339-52-5 * 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 [ 1000339-52-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1000339-52-5 ]

SDS Specification

Alternatived Products of [ 1000339-52-5 ]

Product Details of [ 1000339-52-5 ]

CAS No. :	1000339-52-5	MDL No. :	MFCD09864664
Formula :	C₇H₃FN₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QKPJBJJXAQKHSR-UHFFFAOYSA-N
M.W :	166.11	Pubchem ID :	26985266
Synonyms :

Calculated chemistry of [ 1000339-52-5 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.94
TPSA :	69.61 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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	0.08
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.14 mg/ml ; 0.00687 mol/l
Class :	Soluble
Log S (Ali) :	-2.64
Solubility :	0.379 mg/ml ; 0.00228 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.21 mg/ml ; 0.00731 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Safety of [ 1000339-52-5 ]

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

Application In Synthesis of [ 1000339-52-5 ]

* 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 [ 1000339-52-5 ]
Downstream synthetic route of [ 1000339-52-5 ]

[ 1000339-52-5 ] Synthesis Path-Upstream 1~1

1
[ 886762-70-5 ]
[ 1000339-52-5 ]

Reference： [1] ACS Medicinal Chemistry Letters, 2011, vol. 2, # 9, p. 708 - 713

[ 1000339-52-5 ] Synthesis Path-Downstream 1~66

1
[ 14597-58-1 ]
[ 1000339-52-5 ]
[ 1314092-14-2 ]

Reference： [1]ACS Medicinal Chemistry Letters,2011,vol. 2,p. 708 - 713

2
[ 1000339-52-5 ]
[ 1314092-18-6 ]

Reference： [1]ACS Medicinal Chemistry Letters,2011,vol. 2,p. 708 - 713

3
[ 1000339-52-5 ]
C₁₃H₁₁N₃O₂S [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2011,vol. 2,p. 708 - 713

4
[ 1000339-52-5 ]
[ 1314092-20-0 ]

Reference： [1]ACS Medicinal Chemistry Letters,2011,vol. 2,p. 708 - 713

5
[ 1000339-52-5 ]
[ 1254834-91-7 ]

Reference： [1]ACS Medicinal Chemistry Letters,2011,vol. 2,p. 708 - 713

6
copper(l) cyanide [ No CAS ]
[ 886762-70-5 ]
[ 1000339-52-5 ]

Reference： [1]ACS Medicinal Chemistry Letters,2011,vol. 2,p. 708 - 713

7
[ 1000339-52-5 ]
[ 110-70-3 ]
1,4-dimethyl-1,2,3,4-tetrahydroquinoxaline-5-carbonitrile [ No CAS ]

Reference： [1]RSC Advances,2013,vol. 3,p. 22389 - 22396

8
[ 109-83-1 ]
[ 1000339-52-5 ]
4-methyl-3,4-dihydro-2H-1,4-benzoxazine-8-carbonitrile [ No CAS ]

Reference： [1]RSC Advances,2013,vol. 3,p. 22389 - 22396

9
[ 1000339-52-5 ]
[ 62-53-3 ]
2-nitro-3-(phenylamino)benzonitrile [ No CAS ]