[ CAS No. 599-61-1 ] {[proInfo.proName]}

Name: 599-61-1|3,3'-Sulfonyldianiline|97%
Brand: Ambeed
SKU: A273084
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2D 3D

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Quality Control of [ 599-61-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 599-61-1 ]

SDS Specification

Alternatived Products of [ 599-61-1 ]

Product Details of [ 599-61-1 ]

CAS No. :	599-61-1	MDL No. :	MFCD00007792
Formula :	C₁₂H₁₂N₂O₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LJGHYPLBDBRCRZ-UHFFFAOYSA-N
M.W :	248.30	Pubchem ID :	11741
Synonyms :

Calculated chemistry of [ 599-61-1 ]

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.19
TPSA :	94.56 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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.947 mg/ml ; 0.00381 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.615 mg/ml ; 0.00248 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0185 mg/ml ; 0.0000746 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Safety of [ 599-61-1 ]

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 [ 599-61-1 ]

* 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 [ 599-61-1 ]
Downstream synthetic route of [ 599-61-1 ]

[ 599-61-1 ] Synthesis Path-Upstream 1~9

1
[ 110-80-5 ]
[ 599-61-1 ]

Reference： [1] Patent: US4482742, 1984, A,

2
[ 1228-53-1 ]
[ 1315509-19-3 ]
[ 599-61-1 ]

Reference： [1] Journal of Molecular Structure, 2011, vol. 997, # 1-3, p. 110 - 116

3
[ 1228-53-1 ]
[ 599-61-1 ]

Reference： [1] Synthesis, 1981, # 8, p. 640 - 643
[2] Synthesis, 1981, # 8, p. 640 - 643
[3] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1921, vol. 173, p. 777
[4] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1924, vol. 178, p. 483[5] Bulletin de la Societe Chimique de France, 1924, vol. <4> 35, p. 1438,1448
[6] Journal fuer Praktische Chemie (Leipzig), 1942, vol. <2> 160, p. 41,63
[7] Chemische Berichte, 1876, vol. 9, p. 79
[8] Justus Liebigs Annalen der Chemie, 1856, vol. 100, p. 217
[9] Bulletin de la Societe Chimique de France, 1974, p. 641 - 648
[10] Russian Journal of Applied Chemistry, 1998, vol. 71, # 12, p. 2171 - 2176
[11] Journal of Molecular Structure, 2011, vol. 997, # 1-3, p. 110 - 116
[12] Applied Catalysis A: General, 2015, vol. 497, p. 17 - 21

4
[ 38040-20-9 ]
[ 599-61-1 ]

Reference： [1] Patent: US4482742, 1984, A,

5
[ 1759-05-3 ]
[ 599-61-1 ]

Reference： [1] Patent: US4482742, 1984, A,

6
[ 75742-13-1 ]
[ 599-61-1 ]

Reference： [1] Synthesis, 1989, # 6, p. 450 - 451

7
[ 38040-20-9 ]
[ 107-06-2 ]
[ 599-61-1 ]

Reference： [1] Patent: US4482742, 1984, A,

8
[ 1187031-88-4 ]
[ 599-61-1 ]
[ 7585-39-9 ]

Reference： [1] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2010, vol. 77, # 2, p. 473 - 477

9
[ 1228-53-1 ]
[ 7664-41-7 ]
[ 599-61-1 ]

Reference： [1] Journal fuer Praktische Chemie (Leipzig), 1942, vol. <2> 160, p. 41,63

[ 599-61-1 ] Synthesis Path-Downstream 1~88

1
[ 1228-53-1 ]
[ 599-61-1 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrazine hydrate; In ethanol; at 78℃; for 1h;	General procedure: The reduction reaction was performed by heating a solution of I (24.35 mmol) and ferrihydrite catalyst (4.50 mmol) in anhydrous ethanol (150 mL) under reflux (78 C) followed by slowly dropping in hydrazine hydrate (146.7 mmol) in 0.5 h. The mixture was refluxed for a specified time. The reaction course was monitored by TLC using the solvent system of ethyl acetate-petroleum ether-triethylamine (7:7:2). The reaction liquid was sampled with a capillary and dissolved in ethyl acetate.

Reference： [1]Synthesis,1981,p. 640 - 643
[2]Synthesis,1981,p. 640 - 643
[3]Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,2020,vol. 240
[4]Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,1921,vol. 173,p. 777
[5]Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,1924,vol. 178,p. 483
Bulletin de la Societe Chimique de France,1924,vol. <4> 35,p. 1438,1448
[6]Journal fur praktische Chemie (Leipzig 1954),1942,vol. <2> 160,p. 41,63
[7]Chemische Berichte,1876,vol. 9,p. 79
[8]Bulletin de la Societe Chimique de France,1974,p. 641 - 648
[9]Russian Journal of Applied Chemistry,1998,vol. 71,p. 2171 - 2176
[10]Journal of Molecular Structure,2011,vol. 997,p. 110 - 116
[11]Applied Catalysis A: General,2015,vol. 497,p. 17 - 21

2
[ 599-61-1 ]
[ 42454-25-1 ]

Reference： [1]Gazzetta Chimica Italiana,1954,vol. 84,p. 73,82
[2]Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,1922,vol. 174,p. 393,394

3
[ 599-61-1 ]
[ 5097-16-5 ]

Reference： [1]Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,1922,vol. 174,p. 393,394

4
[ 599-61-1 ]
[ 46765-03-1 ]

Reference： [1]Gazzetta Chimica Italiana,1893,vol. 23 I,p. 194
[2]Journal fur praktische Chemie (Leipzig 1954),1942,vol. <2> 160,p. 41,63

5
[ 599-61-1 ]
[ 108-24-7 ]
[ 24586-46-7 ]

Reference： [1]Jahresbericht ueber die Fortschritte der Chemie und Verwandter Theile Anderer Wissenschaften,1885,p. 1591
Chemisches Zentralblatt,1885,vol. 56,p. 886

6
[ 599-61-1 ]
[ 75-36-5 ]
[ 24586-46-7 ]

Reference： [1]Jahresbericht ueber die Fortschritte der Chemie und Verwandter Theile Anderer Wissenschaften,1885,p. 1591
Chemisches Zentralblatt,1885,vol. 56,p. 886

7
[ 599-61-1 ]
[ 333-20-0 ]
[ 53357-15-6 ]

Reference： [1]Bulletin de la Societe Chimique de France,1974,p. 641 - 648

8
[ 63571-77-7 ]
[ 599-61-1 ]
[ 85490-00-2 ]