[ CAS No. 88-45-9 ] {[proInfo.proName]}

Name: 88-45-9|2,5-Diaminobenzenesulfonic acid|95%
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Quality Control of [ 88-45-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 88-45-9 ]

SDS Specification

Alternatived Products of [ 88-45-9 ]

Product Details of [ 88-45-9 ]

CAS No. :	88-45-9	MDL No. :	MFCD00007904
Formula :	C₆H₈N₂O₃S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HEAHMJLHQCESBZ-UHFFFAOYSA-N
M.W :	188.20	Pubchem ID :	66617
Synonyms :

Calculated chemistry of [ 88-45-9 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	45.11
TPSA :	114.79 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.3
Log Po/w (XLOGP3) :	-4.65
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	-1.18
Consensus Log Po/w :	-1.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	1.62
Solubility :	7820.0 mg/ml ; 41.6 mol/l
Class :	Highly soluble
Log S (Ali) :	2.86
Solubility :	137000.0 mg/ml ; 730.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.03
Solubility :	17.5 mg/ml ; 0.0929 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

Safety of [ 88-45-9 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 88-45-9 ]

* 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 [ 88-45-9 ]
Downstream synthetic route of [ 88-45-9 ]

[ 88-45-9 ] Synthesis Path-Upstream 1~13

1
[ 88-45-9 ]
[ 118-75-2 ]
[ 96-73-1 ]

Reference： [1] Patent: US5451666, 1995, A,

2
[ 533-30-2 ]
[ 88-45-9 ]

Reference： [1] Journal of Molecular Catalysis A: Chemical, 2010, vol. 328, # 1-2, p. 99 - 107

3
[ 100-01-6 ]
[ 88-45-9 ]

Reference： [1] Przemysl Chemiczny, vol. 11, p. 562[2] Chem. Zentralbl., 1927, vol. 98, # II, p. 2055

4
[ 103303-10-2 ]
[ 88-45-9 ]

Reference： [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 3, p. 40

5
[ 551-91-7 ]
[ 88-45-9 ]

Reference： [1] Chemische Berichte, 1889, vol. 22, p. 848

6
[ 88-42-6 ]
[ 88-45-9 ]

Reference： [1] Patent: DE202564, , ,

7
[ 88-43-7 ]
[ 88-45-9 ]

Reference： [1] Patent: DE204972, , ,

8
[ 133-74-4 ]
[ 88-45-9 ]

Reference： [1] Patent: DE202565, , ,

9
[ 540-24-9 ]
[ 88-45-9 ]

Reference： [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 3, p. 40

10
[ 101-50-8 ]
[ 88-45-9 ]

Reference： [1] Chemische Berichte, 1889, vol. 22, p. 848

11
[ 106-50-3 ]
[ 88-45-9 ]

Reference： [1] Chemische Berichte, 1904, vol. 37, p. 2909

12
[ 3457-98-5 ]
[ 88-45-9 ]

Reference： [1] Chemische Berichte, 1889, vol. 22, p. 848

13
[ 152071-32-4 ]
[ 616-06-8 ]
[ 88-45-9 ]
[ 26754-93-8 ]

Reference： [1] RSC Advances, 2015, vol. 5, # 66, p. 53514 - 53523

[ 88-45-9 ] Synthesis Path-Downstream 1~88

1
[ 75-44-5 ]
[ 88-45-9 ]
[ 5858-13-9 ]

Reference： [1]Patent: DE140613,
[2]Patent: DE140613,

2
[ 64-18-6 ]
[ 88-45-9 ]
[ 102169-74-4 ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1959,vol. 24,p. 3739,3744

3
[ 64-18-6 ]
[ 88-45-9 ]
[ 102170-40-1 ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1959,vol. 24,p. 3739,3744

4
[ 581-43-1 ]
[ 88-45-9 ]
2-amino-5-(6-hydroxy-[2]naphthylamino)-benzenesulfonic acid [ No CAS ]

Reference： [1]Patent: DE291021,
Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 12,p. 541

5
[ 103303-10-2 ]
[ 88-45-9 ]

Reference： [1]Patent: DE64908,
Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 3,p. 40

6
[ 551-91-7 ]
[ 88-45-9 ]

Reference： [1]Chemische Berichte,1889,vol. 22,p. 848

7
[ 96-73-1 ]
[ 88-45-9 ]
6'-amino-5-nitro-2,3'-imino-bis-benzenesulfonic acid [ No CAS ]

Reference： [1]Patent: DE116351,
[2]Patent: DE116351,

8
[ 88-42-6 ]
[ 88-45-9 ]

Reference： [1]Patent: DE202564,

9
[ 88-43-7 ]
[ 88-45-9 ]

Reference： [1]Patent: DE204972,

10
[ 6357-94-4 ]
[ 88-45-9 ]
[ 55524-58-8 ]

Reference： [1]Patent: DE291021,
Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 12,p. 541

11
[ 6357-93-3 ]
[ 88-45-9 ]
[ 55485-61-5 ]

Reference： [1]Patent: DE291021,
Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 12,p. 541

12
[ 88-45-9 ]
[ 745050-66-2 ]

Reference： [1]Journal of the American Chemical Society,1933,vol. 55,p. 4541,4544

13
[ 88-45-9 ]
[ 2835-05-4 ]

Reference： [1]Patent: DE160170,

14
[ 133-74-4 ]
[ 88-45-9 ]

Reference： [1]Patent: DE202565,

15
[ 540-24-9 ]
[ 88-45-9 ]

Reference： [1]Patent: DE64908,
Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 3,p. 40

16
[ 88-45-9 ]
[ 144-62-7 ]
[ 6364-15-4 ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1955,vol. 20,p. 615,619

17
[ 88-45-9 ]
[ 98-88-4 ]
[ 71552-77-7 ]

Yield	Reaction Conditions	Operation in experiment
	In water; at 30℃; for 3h;	After adding 100 parts of water to 18.8 parts of 1,4-phenylenediamine-2-sulfonic acid (manufactured by Tokyo Chemical Industry Co., Ltd.), 15.4 parts of benzoyl chloride was added and stirred at 30 C. for 3 hours . After completion of the reaction, the resulting crystals were filtered to obtain 21.5 parts of the compound represented by the formula (g-1).

Reference： [1]Patent: JP5831136,2015,B2 .Location in patent: Paragraph 0073
[2]Patent: DE210471,
Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 9,p. 430

18
[ 88-45-9 ]
[ 122-04-3 ]
[ 6661-57-0 ]

Reference： [1]Patent: US1823743,1929,

19
[ 88-45-9 ]
[ 108-39-4 ]
2-amino-5-(2-methyl-4-oxo-cyclohexa-2,5-dienylidenamino)-benzenesulfonic acid [ No CAS ]

Reference： [1]Patent: DE171028,

20
[ 100-01-6 ]
[ 88-45-9 ]

Reference： [1]Przemysl Chemiczny,vol. 11,p. 562
Chemisches Zentralblatt,1927,vol. 98,p. 2055

21
[ 88-45-9 ]
[ 93-01-6 ]
6-(4-amino-3-sulfo-anilino)-naphthalene-2-sulfonic acid [ No CAS ]

Reference： [1]Patent: DE291021,
Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 12,p. 541

22
[ 101-50-8 ]
[ 88-45-9 ]

Reference： [1]Chemische Berichte,1889,vol. 22,p. 848

23
[ 88-21-1 ]
[ 88-45-9 ]
[ 78607-70-2 ]
[ 78607-71-3 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions II,1981,p. 794 - 800
[2]Journal of the Chemical Society. Perkin transactions II,1981,p. 794 - 800

24
[ 88-21-1 ]
[ 88-45-9 ]
[ 94597-14-5 ]
[ 94597-15-6 ]

Reference： [1]Journal of Organic Chemistry,1985,vol. 50,p. 596 - 603

25
[ 96-73-1 ]
[ 88-45-9 ]
[ 78737-46-9 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions II,1981,p. 794 - 800

26
[ 88-21-1 ]
[ 88-45-9 ]
[ 780711-57-1 ]

Reference： [1]Journal of Chemical Research, Miniprint,1984,p. 3119 - 3130

27
[ 88-45-9 ]
[ 54481-12-8 ]
C₁₂H₉N₃O₈S₂^(2-)*Ba⁽²⁺⁾ [ No CAS ]

Reference： [1]Journal of Chemical Research, Miniprint,1984,p. 3119 - 3130

28
[ 7732-18-5 ]
[ 106-50-3 ]
sodium sulfite [ No CAS ]
silver bromide [ No CAS ]
sodium carbonate [ No CAS ]
[ 88-45-9 ]

Reference： [1]Bulletin de la Societe Chimique de France,1934,vol. <5> 1,p. 1506,1520

29
[ 7732-18-5 ]
[ 106-50-3 ]
sodium sulfite [ No CAS ]
silver bromide [ No CAS ]
sodium hydroxide [ No CAS ]
[ 88-45-9 ]

Reference： [1]Bulletin de la Societe Chimique de France,1934,vol. <5> 1,p. 1506,1520

30
[ 7732-18-5 ]
[ 106-50-3 ]
sodium sulfite [ No CAS ]
silver bromide [ No CAS ]
sodium phosphate [ No CAS ]
[ 88-45-9 ]

Reference： [1]Bulletin de la Societe Chimique de France,1934,vol. <5> 1,p. 1506,1520

31
[ 7647-01-0 ]
[ 101-50-8 ]
tin dichloride [ No CAS ]
[ 88-45-9 ]
[ 121-57-3 ]

Reference： [1]Chemische Berichte,1889,vol. 22,p. 848

33
[ 4991-22-4 ]
[ 88-45-9 ]
poly(p-sulfophenylene sulfoterephthalamide) containing 0.3 percent wt Li⁽¹⁺⁾ as counterions, M_w = 15000 g mol^-1, polydispersity index = 1.8-2.3; monomer(s): sulfoterephthalic acid; sulfo-p-phenylenediamine [ No CAS ]