76361-99-4|3-Bromo-2-nitrophenol| Ambeed

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Quality Control of [ 76361-99-4 ] Purity: 95% SDS Specification

COA

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Product Details of [ 76361-99-4 ]

CAS No. :	76361-99-4
Formula :	C₆H₄BrNO₃
M.W :	218.01
SMILES Code :	OC1=CC=CC(Br)=C1[N+]([O-])=O
MDL No. :	MFCD08445675
InChI Key :	AUORDBJGOHYGKR-UHFFFAOYSA-N
Pubchem ID :	15700889

Safety of [ 76361-99-4 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H302-H315-H317-H318-H410
Precautionary Statements:	P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501
Class:	9
UN#:	3077
Packing Group:	Ⅲ

Computational Chemistry of [ 76361-99-4 ] Show Less

Physicochemical Properties

Num. heavy atoms	11
Num. arom. heavy atoms	6
Fraction Csp3	0.0
Num. rotatable bonds	1
Num. H-bond acceptors	3.0
Num. H-bond donors	1.0
Molar Refractivity	44.99
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	66.05 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.49
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	2.05
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.06
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	1.05
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-0.1
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.31

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.82
Solubility	0.329 mg/ml ; 0.00151 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-3.07
Solubility	0.187 mg/ml ; 0.00086 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-2.06
Solubility	1.89 mg/ml ; 0.00867 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.17 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	2.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.92

Application In Synthesis of [ 76361-99-4 ]

* 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 [ 76361-99-4 ]

[ 76361-99-4 ] Synthesis Path-Downstream 1~34

1
[ 591-20-8 ]
[ 76361-99-4 ]

References: [1]Journal of the Chemical Society,1930,p. 928,933.
[2]Journal of the Chemical Society,1926,p. 159.
Journal of the Chemical Society,1925,vol. 127,p. 1602.

2
[ 76361-99-4 ]
[ 19046-86-7 ]

References: [1]Journal of the Chemical Society,1926,p. 159.
    Journal of the Chemical Society,1925,vol. 127,p. 1602.
[2]Journal of the Chemical Society,1926,p. 159.
    Journal of the Chemical Society,1925,vol. 127,p. 1602.
[3]Journal of the Chemical Society,1926,p. 159.
    Journal of the Chemical Society,1925,vol. 127,p. 1602.
[4]Journal of the Chemical Society,1926,p. 159.
    Journal of the Chemical Society,1925,vol. 127,p. 1602.
[5]Journal of the Chemical Society,1926,p. 159.
    Journal of the Chemical Society,1925,vol. 127,p. 1602.

3
[ 76361-99-4 ]
[ 19046-86-7 ]
[ 116632-22-5 ]

References: [1]Journal of the Chemical Society,1926,p. 159.
Journal of the Chemical Society,1925,vol. 127,p. 1602.

4
[ 76361-99-4 ]
[ 116435-77-9 ]

References: [1]Journal of the Chemical Society,1928,p. 2703.

5
[ 76361-99-4 ]
[ 858832-42-5 ]

References: [1]Journal of the Chemical Society,1929,p. 2424.

6
[ 76361-99-4 ]
[ 815578-59-7 ]

References: [1]Journal of the Chemical Society,1933,p. 1053,1055.
[2]Journal of the Chemical Society,1933,p. 1053,1055.

7
[ 76361-99-4 ]
[ 116632-21-4 ]
[ 116632-22-5 ]

References: [1]Journal of the Chemical Society,1926,p. 159.
Journal of the Chemical Society,1925,vol. 127,p. 1602.

8
[ 76361-99-4 ]
[ 116632-22-5 ]

References: [1]Journal of the Chemical Society,1926,p. 159.
Journal of the Chemical Society,1925,vol. 127,p. 1602.

9
[ 76361-99-4 ]
toluene-4-sulfonic acid-(3-bromo-2-nitro-phenyl ester) [ No CAS ]

References: [1]Journal of the Chemical Society,1930,p. 928,933.

10
[ 76361-99-4 ]
[ 64-19-7 ]
[ 858832-42-5 ]

References: [1]Journal of the Chemical Society,1929,p. 2424.

11
[ 76361-99-4 ]
[ 77-78-1 ]
[ 500298-30-6 ]

References: [1]Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan,1955,vol. 75,p. 1128,1131.
Chem.Abstr.,1956,p. 5560.

12
[ 577-19-5 ]
[ 13073-25-1 ]
[ 5847-59-6 ]
[ 5470-65-5 ]
[ 76361-99-4 ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1991,vol. 27,p. 1149 - 1152.
Zhurnal Organicheskoi Khimii,1991,vol. 27,p. 1317 - 1320.

13
[ 64-17-5 ]
[ 76361-99-4 ]
[ 7726-95-6 ]
[ 815578-59-7 ]

References: [1]Journal of the Chemical Society,1933,p. 1053,1055.

14
[ 76361-99-4 ]
alkaline hypobromite [ No CAS ]
[ 815578-59-7 ]

References: [1]Journal of the Chemical Society,1933,p. 1053,1055.

15
[ 76361-99-4 ]
HNO₃+H₂SO₄ [ No CAS ]
[ 19046-86-7 ]
[ 116632-22-5 ]

References: [1]Journal of the Chemical Society,1926,p. 159.
Journal of the Chemical Society,1925,vol. 127,p. 1602.

16
[ 7664-93-9 ]
[ 76361-99-4 ]
[ 116632-21-4 ]
[ 116632-22-5 ]

References: [1]Journal of the Chemical Society,1926,p. 159.
Journal of the Chemical Society,1925,vol. 127,p. 1602.

17
[ 76361-99-4 ]
[ 60287-37-8 ]

References: [1]Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan,1955,vol. 75,p. 1128,1131.
Chem.Abstr.,1956,p. 5560.

18
[ 76361-99-4 ]
[ 60287-20-9 ]

References: [1]Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan,1955,vol. 75,p. 1128,1131.
Chem.Abstr.,1956,p. 5560.

19
[ 76361-99-4 ]
[ 857539-43-6 ]

References: [1]Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan,1955,vol. 75,p. 1128,1131.
Chem.Abstr.,1956,p. 5560.

20
[ 76361-99-4 ]
[ 519-44-8 ]

21
[ 76361-99-4 ]
[ 10199-87-8 ]

22
[ 76361-99-4 ]
[ 725714-49-8 ]

References: [1]Journal of the Chemical Society,1933,p. 1053,1055.

23
[ 121-43-7 ]
[ 76361-99-4 ]
C₆H₆BNO₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
55%		The compound 4-bromo-5-nitro-phenol (10g, 45.8mmol) in the dissolved in THF, at -78 C to wherein the slowly dropping 2.5M n-BuLi of (21.9 ml, 54 . 9mmol). Furthermore, the obtained reaction product is stirring 30 minutes. In adding trimethoxy-after (14.2 ml, 137mmol), raising the temperature to room temperature and the resulting reaction product stirring 1 hour. After the reaction is finished, and HCl to the stirring 1 hour, then the resulting reaction product with distilled water and EA extraction. Organic layer using an anhydrous MgSO4drying, and the post for rotary evaporimeter to remove the solvent, the use of methylene chloride and methanol as the solvent through a column chromatography purification of the resulting reaction product, to obtain a target compound 107-6 (4.60g, 55%).

References: [1]Patent: CN105358533,2016,A .Location in patent: Paragraph 0459; 0460; 0461; 0462.

24
[ 76361-99-4 ]
C₄₆H₂₉N₃ [ No CAS ]