[ CAS No. 116435-82-6 ] {[proInfo.proName]}

Name: 116435-82-6|2-(4-Amino-3-nitrophenyl)acetic acid|95+%
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SKU: A434493
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Quality Control of [ 116435-82-6 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 116435-82-6 ]

Product Details of [ 116435-82-6 ]

CAS No. :	116435-82-6	MDL No. :	MFCD09842459
Formula :	C₈H₈N₂O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GOYNTGDWVOXIIX-UHFFFAOYSA-N
M.W :	196.16	Pubchem ID :	15052973
Synonyms :

Calculated chemistry of [ 116435-82-6 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.21
TPSA :	109.14 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.75
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	-1.29
Consensus Log Po/w :	0.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	2.73 mg/ml ; 0.0139 mol/l
Class :	Very soluble
Log S (Ali) :	-2.96
Solubility :	0.213 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.2
Solubility :	12.3 mg/ml ; 0.0628 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Safety of [ 116435-82-6 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 116435-82-6 ]

* 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.

Downstream synthetic route of [ 116435-82-6 ]

[ 116435-82-6 ] Synthesis Path-Downstream 1~29

1
[ 64-17-5 ]
[ 116435-82-6 ]
[ 104126-70-7 ]

Reference： [1]Journal of the American Chemical Society,1948,vol. 70,p. 2837,2842

2
[ 116435-82-6 ]
[ 621-43-2 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; tin
	With hydrogenchloride; tin

Reference： [1]Jones et al. [Journal of the American Chemical Society, 1948, vol. 70, p. 2843,2945]
[2]Gabriel [Chemische Berichte, 1882, vol. 15, p. 2004]

3
[ 123270-23-5 ]
[ 116435-82-6 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride

Reference： [1]Gabriel [Chemische Berichte, 1882, vol. 15, p. 838][Chemische Berichte, 1882, vol. 15, p. 3060]

4
[ 116435-82-6 ]
[ 110-46-3 ]
4-(hydroxyimino-methyl)-2-nitro-benzenediazonium; chloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; diethyl ether; ethanol

Reference： [1]Gabriel [Chemische Berichte, 1882, vol. 15, p. 838][Chemische Berichte, 1882, vol. 15, p. 3060]

5
[ 116435-82-6 ]
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine; hydrochloride [ No CAS ]
[ 1026940-70-4 ]

Yield	Reaction Conditions	Operation in experiment
	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In tetrahydrofuran for 18h; Ambient temperature;

6
[ 303050-39-7 ]
[ 116435-82-6 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride
700 mg	With hydrogenchloride In methanol at 80℃; for 20h;

Reference： [1]Meyer, Michael D.; Hancock, Arthur A.; Tietje, Karin; Sippy, Kevin B.; Prasad, Rajnandan; Stout, David M.; Arendsen, David L.; Donner, B. Greg; Carroll, William A. [Journal of Medicinal Chemistry, 1997, vol. 40, # 7, p. 1049 - 1062]
[2]Current Patent Assignee: GUANGDONG NEWOPP BIOPHARMACEUTICALS - WO2020/119606, 2020, A1 Location in patent: Page/Page column 130

Yield	Reaction Conditions	Operation in experiment
	/BRN= 811108/, konz. HCl;

10
[ 1197-55-3 ]
[ 116435-82-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: H₂SO₄ 2: pyridine 3: 15 g / 70percent HNO₃, Ac₂O / -10 °C 4: 5N aq. HCl
	Multi-step reaction with 4 steps 1: thionyl chloride / 2 h / 0 - 60 °C 2: 1 h / 100 °C 3: acetic anhydride; nitric acid / 1 h / 0 °C 4: hydrogenchloride / methanol / 20 h / 80 °C

11
[ 116435-82-6 ]
[ 1026426-43-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: 1-<3-(dimethylamino)propyl>-3-ethylcarbodiimide hydrochloride, 1-hydroxybenzotriazole / tetrahydrofuran / 18 h / Ambient temperature 2: BH₃*THF / tetrahydrofuran / 5 h / Heating 3: H₂ / palladium catalyst / ethanol

12
[ 116435-82-6 ]
4-{2-[((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amino]-ethyl}-2-nitro-phenylamine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 1-<3-(dimethylamino)propyl>-3-ethylcarbodiimide hydrochloride, 1-hydroxybenzotriazole / tetrahydrofuran / 18 h / Ambient temperature 2: BH₃*THF / tetrahydrofuran / 5 h / Heating

13
[ 116435-82-6 ]
N-[2-(Quinoxalin-6-yl)ethyl]-N-[(R)-(+)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylmethyl]-N-methylamine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: 1-<3-(dimethylamino)propyl>-3-ethylcarbodiimide hydrochloride, 1-hydroxybenzotriazole / tetrahydrofuran / 18 h / Ambient temperature 2: BH₃*THF / tetrahydrofuran / 5 h / Heating 3: H₂ / palladium catalyst / ethanol

14
[ 116435-82-6 ]
N-[2-(Benzimidazol-5-yl)ethyl]-N-[(r)-(+)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylmethyl]-N-methylamine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: 1-<3-(dimethylamino)propyl>-3-ethylcarbodiimide hydrochloride, 1-hydroxybenzotriazole / tetrahydrofuran / 18 h / Ambient temperature 2: BH₃*THF / tetrahydrofuran / 5 h / Heating 3: H₂ / palladium catalyst / ethanol 4: 10percent aq. HCl / 1 h / Heating

15
[ 116435-82-6 ]
5-{2-[((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amino]-ethyl}-1,3-dihydro-benzoimidazol-2-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: 1-<3-(dimethylamino)propyl>-3-ethylcarbodiimide hydrochloride, 1-hydroxybenzotriazole / tetrahydrofuran / 18 h / Ambient temperature 2: BH₃*THF / tetrahydrofuran / 5 h / Heating 3: H₂ / palladium catalyst / ethanol 4: tetrahydrofuran / 2 h / Heating

16
[ 39552-81-3 ]
[ 116435-82-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: pyridine 2: 15 g / 70percent HNO₃, Ac₂O / -10 °C 3: 5N aq. HCl
	Multi-step reaction with 3 steps 1: 1 h / 100 °C 2: acetic anhydride; nitric acid / 1 h / 0 °C 3: hydrogenchloride / methanol / 20 h / 80 °C

17
[ 118380-03-3 ]
[ 116435-82-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 15 g / 70percent HNO₃, Ac₂O / -10 °C 2: 5N aq. HCl
	Multi-step reaction with 2 steps 1: acetic anhydride; nitric acid / 1 h / 0 °C 2: hydrogenchloride / methanol / 20 h / 80 °C

18
[ 3544-25-0 ]
[ 116435-82-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 2: fuming nitric acid 3: concentrated hydrochloric acid
	Multi-step reaction with 3 steps 2: fuming nitric acid 3: concentrated hydrochloric acid

Reference： [1]Gabriel [Chemische Berichte, 1882, vol. 15, p. 838][Chemische Berichte, 1882, vol. 15, p. 3060]
[2]Gabriel [Chemische Berichte, 1882, vol. 15, p. 838][Chemische Berichte, 1882, vol. 15, p. 3060]

19
[ 116435-82-6 ]
(4-amino-3-nitro-phenyl)-acetic acid-(2-hydroxy-ethylamide) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: hydrogen chloride

Reference： [1]Corse et al. [Journal of the American Chemical Society, 1948, vol. 70, p. 2837,2842]

20
[ 25025-06-3 ]
[ 116435-82-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: fuming nitric acid 2: concentrated hydrochloric acid

Reference： [1]Gabriel [Chemische Berichte, 1882, vol. 15, p. 838][Chemische Berichte, 1882, vol. 15, p. 3060]

21
<i>N</i>-(4-cyanomethyl-phenyl)-diacetamide [ No CAS ]
[ 116435-82-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: fuming nitric acid 2: concentrated hydrochloric acid

Reference： [1]Gabriel [Chemische Berichte, 1882, vol. 15, p. 838][Chemische Berichte, 1882, vol. 15, p. 3060]

22
[ 116435-82-6 ]
[ 85907-78-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: aqueous hydrochloric acid; tin 2: hydrogen chloride

Reference： [1]Jones et al. [Journal of the American Chemical Society, 1948, vol. 70, p. 2843,2945]

23
[ 4845-50-5 ]
[ 116435-82-6 ]
[ 473895-87-3 ]