[ CAS No. 59-87-0 ] {[proInfo.proName]}

Name: 59-87-0|2-((5-Nitrofuran-2-yl)methylene)hydrazinecarboxamide|98+%
Brand: Ambeed
SKU: A129741
Price: 5.0 USD
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Quality Control of [ 59-87-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 59-87-0 ]

SDS Specification

Alternatived Products of [ 59-87-0 ]

Product Details of [ 59-87-0 ]

CAS No. :	59-87-0	MDL No. :	MFCD00003225
Formula :	C₆H₆N₄O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IAIWVQXQOWNYOU-FPYGCLRLSA-N
M.W :	198.14	Pubchem ID :	5447130
Synonyms :	Nitrofural;Furacilin;Dermofural;NSC 44009;NSC 2100;NSC 1602	Chemical Name :	2-((5-Nitrofuran-2-yl)methylene)hydrazinecarboxamide

Calculated chemistry of [ 59-87-0 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.09
TPSA :	126.44 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) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.41
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	-0.92
Log Po/w (SILICOS-IT) :	-2.02
Consensus Log Po/w :	-0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	12.1 mg/ml ; 0.0611 mol/l
Class :	Very soluble
Log S (Ali) :	-2.45
Solubility :	0.711 mg/ml ; 0.00359 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.73
Solubility :	36.7 mg/ml ; 0.185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.07

Safety of [ 59-87-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P202-P273-P280-P301+P312-P302+P352-P308+P313	UN#:	N/A
Hazard Statements:	H302-H317-H341-H351-H361-H373-H412	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 59-87-0 ]

* 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 [ 59-87-0 ]
Downstream synthetic route of [ 59-87-0 ]

[ 59-87-0 ] Synthesis Path-Upstream 1~8

1
[ 698-63-5 ]
[ 563-41-7 ]
[ 59-87-0 ]

Reference： [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 3, p. 427 - 440

2
[ 92-55-7 ]
[ 563-41-7 ]
[ 59-87-0 ]

Reference： [1] Industrial and Engineering Chemistry, 1955, vol. 47, p. 358,359
[2] Revue de Chimie, Academie de la Republique Populaire Roumaine, 1956, vol. 1, # 1, p. 155,163
[3] Journal of the American Chemical Society, 1950, vol. 72, p. 756

3
[ 92-55-7 ]
[ 4426-72-6 ]
[ 59-87-0 ]

4
[ 624-46-4 ]
[ 59-87-0 ]

Reference： [1] Patent: US2866795, 1956, ,

5
[ 1574-10-3 ]
[ 59-87-0 ]

Reference： [1] Patent: US2866795, 1956, ,

6
[ 92-55-7 ]
[ 110-20-3 ]
[ 59-87-0 ]

Reference： [1] Patent: US2866795, 1956, ,

7
[ 698-63-5 ]
[ 4426-72-6 ]
[ 59-87-0 ]

Reference： [1] Australian Journal of Chemistry, 1980, vol. 33, # 3, p. 519 - 525

8
[ 59-87-0 ]
[ 563-41-7 ]

Reference： [1] Journal of Agricultural and Food Chemistry, 2017, vol. 65, # 21, p. 4255 - 4261

[ 59-87-0 ] Synthesis Path-Downstream 1~31

1
[ 624-46-4 ]
[ 59-87-0 ]

Reference： [1]Patent: US2866795,1956,

2
[ 92-55-7 ]
[ 563-41-7 ]
[ 59-87-0 ]

Reference： [1]Industrial and Engineering Chemistry,1955,vol. 47,p. 358,359

3
[ 92-55-7 ]
[ 4426-72-6 ]
[ 59-87-0 ]

Reference： [1]Industrial and Engineering Chemistry,1955,vol. 47,p. 358,359

4
[ 92-55-7 ]
[ 110-20-3 ]
[ 59-87-0 ]

Reference： [1]Patent: US2866795,1956,

5
[ 1574-10-3 ]
[ 59-87-0 ]

Reference： [1]Patent: US2866795,1956,

6
[ 59-87-0 ]
5-imino-4,5-dihydro-furfural semicarbazone [ No CAS ]

Reference： [1]Chemistry and industry,1957,p. 523
[2]Journal of medicinal and pharmaceutical chemistry,1959,vol. 1,p. 135,139
[3]Journal of medicinal and pharmaceutical chemistry,1962,vol. 5,p. 513 - 524

7
[ 59-87-0 ]
[ 87015-72-3 ]

Reference： [1]Chemistry and industry,1957,p. 523

Yield	Reaction Conditions	Operation in experiment
		Representative examples include, but are not limited to: ... nicarbazin nifuraldezone nitarsone nitrofurantoin nitrofurazone phenothiazine phthalylsulfathiazole piperazine ...
		cephalasporins, ... condicidin, cycloserine, endomycin, erythromycin, furacin, gentamicin,

9
[ 698-63-5 ]
[ 4426-72-6 ]
[ 59-87-0 ]

Reference： [1]Australian Journal of Chemistry,1980,vol. 33,p. 519 - 525

10
[ 59-87-0 ]
[ 112537-96-9 ]
[ 112574-40-0 ]

Reference： [1]Canadian Journal of Chemistry,1987,vol. 65,p. 1128 - 1132

11
C₆H₆N₄O₄^(1-) [ No CAS ]
[ 59-87-0 ]

Reference： [1]Journal of Molecular Structure,1983,vol. 102,p. 183 - 198

13
[ 7732-18-5 ]
[ 59-87-0 ]
Raney nickel [ No CAS ]
[ 87015-72-3 ]

Reference： [1]Chemistry and industry,1957,p. 523

14
[ 698-63-5 ]
aqueous semicarbazide hydrochloride [ No CAS ]
[ 59-87-0 ]

Reference： [1]Chemische Berichte,1949,vol. 82,p. 76,89
[2]Journal of the American Chemical Society,1950,vol. 72,p. 756

15
[ 698-63-5 ]
[ 563-41-7 ]
[ 59-87-0 ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 427 - 440
[2]Tetrahedron,2019,vol. 75

16
[ 50-00-0 ]
[ 59-87-0 ]
C₇H₈N₄O₅ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2003,vol. 11,p. 4779 - 4783

17
[ 110-53-2 ]
[ 59-87-0 ]
C₁₁H₁₆N₄O₄ [ No CAS ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 3919 - 3923

18
[ 110-53-2 ]
[ 59-87-0 ]
C₁₆H₂₆N₄O₄ [ No CAS ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 3919 - 3923

19
[ 109-65-9 ]
[ 59-87-0 ]
5-nitro-furfural-(2-butyl semicarbazone) [ No CAS ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 3919 - 3923

20
[ 109-65-9 ]
[ 59-87-0 ]
C₁₄H₂₂N₄O₄ [ No CAS ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 3919 - 3923

21
[ 59-87-0 ]
[ 98335-88-7 ]

Reference： [1]Chemistry and industry,1957,p. 523

22
[ 623-17-6 ]
[ 59-87-0 ]