Home Cart 0 Sign in  

[ CAS No. 521-31-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 521-31-3
Chemical Structure| 521-31-3
Structure of 521-31-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 521-31-3 ]

Related Doc. of [ 521-31-3 ]

Alternatived Products of [ 521-31-3 ]

Product Details of [ 521-31-3 ]

CAS No. :521-31-3 MDL No. :MFCD00006890
Formula : C8H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HWYHZTIRURJOHG-UHFFFAOYSA-N
M.W : 177.16 Pubchem ID :10638
Synonyms :
Diogenes reagent;3-Aminophthalhydrazide;NSC 5064

Calculated chemistry of [ 521-31-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 3.0
Molar Refractivity : 49.59
TPSA : 91.74 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.78
Log Po/w (XLOGP3) : 0.31
Log Po/w (WLOGP) : -0.19
Log Po/w (MLOGP) : 0.85
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 0.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.7
Solubility : 3.51 mg/ml ; 0.0198 mol/l
Class : Very soluble
Log S (Ali) : -1.8
Solubility : 2.81 mg/ml ; 0.0159 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.78
Solubility : 0.293 mg/ml ; 0.00166 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 521-31-3 ]

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 [ 521-31-3 ]

* 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 [ 521-31-3 ]
  • Downstream synthetic route of [ 521-31-3 ]

[ 521-31-3 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 3682-15-3 ]
  • [ 521-31-3 ]
YieldReaction ConditionsOperation in experiment
83% at 35℃; for 5 h; To a three-necked flask was added 5 gl0 wtpercent palladium content meter) palladium on carbon, Stir evenly after heating to 35 ° C, A solution of 260 g of 85 wtpercent aqueous solution of formic acid was slowly added dropwise with stirring, The dropping time was 2 hours, and after the dropwise addition, Continue to react for 3 hours, the point plate to confirm 3-nitro phthalic acid hydrazide has been completely consumed, The pH was adjusted to 3-4 with 35 wtpercent concentrated hydrochloric acid and heated to 100 ° C, Hot filter, the filtrate cooled to l ° C, a large number of precipitation, Precipitate out completely after filtration, the filtrate for organic solvent recovery, The filter cake was washed with 300 ml of deionized water and dried to give 182 g of luminol (3-aminophthalohydrazide).
Reference: [1] Patent: CN106810501, 2017, A, . Location in patent: Paragraph 0062
[2] Journal of Chemical Research, 2011, vol. 35, # 6, p. 326 - 328
[3] Patent: US2012/329801, 2012, A1, . Location in patent: Page/Page column 10
  • 2
  • [ 2518-24-3 ]
  • [ 521-31-3 ]
Reference: [1] Journal of Chemical Research, 2011, vol. 35, # 6, p. 326 - 328
[2] Journal of Heterocyclic Chemistry, 1995, vol. 32, # 3, p. 907 - 914
  • 3
  • [ 2257-85-4 ]
  • [ 521-31-3 ]
Reference: [1] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 2004, vol. 59, # 4, p. 431 - 438
[2] Journal of Fluorescence, 2010, vol. 20, # 3, p. 657 - 664
  • 4
  • [ 768370-07-6 ]
  • [ 521-31-3 ]
Reference: [1] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 2004, vol. 59, # 4, p. 431 - 438
  • 5
  • [ 603-11-2 ]
  • [ 521-31-3 ]
Reference: [1] Journal of Chemical Research, 2011, vol. 35, # 6, p. 326 - 328
[2] Patent: US2012/329801, 2012, A1,
[3] Patent: CN106810501, 2017, A,
  • 6
  • [ 603-62-3 ]
  • [ 521-31-3 ]
Reference: [1] Journal of Chemical Research, 2011, vol. 35, # 6, p. 326 - 328
  • 7
  • [ 16533-45-2 ]
  • [ 521-31-3 ]
Reference: [1] Chemische Berichte, 1913, vol. 46, p. 1170
  • 8
  • [ 60851-83-4 ]
  • [ 27846-29-3 ]
  • [ 521-31-3 ]
Reference: [1] Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 1981, vol. 77, p. 2137 - 2148
  • 9
  • [ 121433-36-1 ]
  • [ 521-31-3 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1936, vol. <2> 146, p. 129,134, 136
[2] Journal of the Chemical Society, 1937, p. 26,31
  • 10
  • [ 2518-24-3 ]
  • [ 7732-18-5 ]
  • [ 7803-57-8 ]
  • [ 521-31-3 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1936, vol. <2> 146, p. 129,134, 136
[2] Journal of the Chemical Society, 1937, p. 26,31
Same Skeleton Products
Historical Records