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[ CAS No. 2835-68-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2835-68-9
Chemical Structure| 2835-68-9
Structure of 2835-68-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2835-68-9 ]

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Product Details of [ 2835-68-9 ]

CAS No. :2835-68-9 MDL No. :MFCD00007999
Formula : C7H8N2O Boiling Point : -
Linear Structure Formula :H2NC(O)C6H4NH2 InChI Key :QIKYZXDTTPVVAC-UHFFFAOYSA-N
M.W : 136.15 Pubchem ID :76079
Synonyms :

Calculated chemistry of [ 2835-68-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.94
TPSA : 69.11 ?2

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) : -7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.74
Log Po/w (XLOGP3) : -0.41
Log Po/w (WLOGP) : 0.38
Log Po/w (MLOGP) : 0.58
Log Po/w (SILICOS-IT) : 0.26
Consensus Log Po/w : 0.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.8
Solubility : 21.4 mg/ml ; 0.157 mol/l
Class : Very soluble
Log S (Ali) : -0.58
Solubility : 36.1 mg/ml ; 0.265 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.6
Solubility : 3.44 mg/ml ; 0.0253 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2835-68-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2835-68-9 ]

* 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.

  • Downstream synthetic route of [ 2835-68-9 ]

[ 2835-68-9 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 2439-54-5 ]
  • [ 2835-68-9 ]
  • [ 66521-49-1 ]
  • 2
  • [ 1719-57-9 ]
  • [ 2835-68-9 ]
  • [ 6274-22-2 ]
  • 3
  • [ 2835-68-9 ]
  • [ 104618-32-8 ]
  • [ 147009-23-2 ]
YieldReaction ConditionsOperation in experiment
70% Hydrochloric acid (35%) (3.2 L) was added to a cooled solution of 4-aminobenzamide (2.0 Kg, 14.69 mol) in water (14 L, 7 volumes) at 5-100C. Then p-toluene sulphonic acid (10.1 Kg, 3.44 mol) was added to the reaction mixture and further cooled to -5C to -100C. Sodium nitrite (1.76 Kg, 25.7 mol) was dissolved into water (4 L, 2 volumes) and added to the cooled reaction mixture over a period of 2.5 hours at -5C to -100C and further stirred for 4 hours. Sodium sulphite (5.6 Kg, 44.4 mol) was dissolved into water (16 L, 8 volumes) and added dropwise to the diazonium salt over a period of 3 hours at a temperature of -5C to -100C. After stirring for 2 hours, the temperature of the reaction mixture was allowed to rise to ambient and stirred for 12 hours. The reaction was monitored by TLC. Methanol (16 L, 8 volumes) was added to the yellow suspension and 4-phthalimido- cyclohexanone (4.64 Kg, 19.07 mol) was added portionwise at a temperature of 40-450C. After maintaining the reaction mixture at 40-450C for 30 minutes, the temperature of the reaction mixture was raised to 70-750C and maintained for 8 hours. After completion of the reaction, the mixture was cooled to 25-300C, filtered and washed with water (40 L). The wet cake was mixed with water (40 L) and the pH adjusted to 7-8 using 10% potassium carbonate (aq) solution, and the slurry was filtered and washed with water (40 L). The product was dried under vacuum at 60-650C. The crude product was purified by reflux in dichloromethane (30 L) and dried to afford the title compound (3.70 Kg). Molar yield: 70%HPLC purity: 98.06%
  • 4
  • [ 2835-68-9 ]
  • [ 17823-69-7 ]
  • [ 1456732-54-9 ]
YieldReaction ConditionsOperation in experiment
Dissolved 0.500 g <strong>[17823-69-7]2-cyano-3,3-bis(methylthio)acrylamide</strong> in 15 mL EtOH and added 4-Aminobenzamide (1.0 eq.) . Stirred reaction at 75 C until starting amide was absent by HPLC. Once complete (18 hrs), reaction was brought to room temperature and filtered to obtain a light yellow powder as product. Product was allowed to dry under vacuum for 1 hr. Product was then suspended in 10 mL EtOH and hydrazine hydrate (1 eq.) was added dropwise. Reaction was heated at 75 C until intermediate was absent (HPLC). Once intermediate was absent (18 hrs), reaction was brought to room temperature and filtered to obtain 5-amino-3-((4-carbamoylphenyl)amino)-lH-pyrazole-4-carboxamide as a a yellow powder. Product was allowed to dry under vacuum for 1 hr. 5-amino-3-((4-carbamoylphenyl)amino)-lH-pyrazole-4-carboxamide
  • 5
  • [ 55589-47-4 ]
  • [RuCl2(hexamethylbenzene)]2 [ No CAS ]
  • [ 2835-68-9 ]
  • C26H31ClN3ORu(1+)*Cl(1-) [ No CAS ]
  • 6
  • [RuCl2(hexamethylbenzene)]2 [ No CAS ]
  • [ 2835-68-9 ]
  • [ 10165-86-3 ]
  • C27H31ClN3O3Ru(1+)*Cl(1-) [ No CAS ]
  • 7
  • [ 55589-47-4 ]
  • [ 88946-80-9 ]
  • [ 2835-68-9 ]
  • C29H37ClN3ORu(1+)*Cl(1-) [ No CAS ]
  • 8
  • [ 88946-80-9 ]
  • [ 2835-68-9 ]
  • [ 10165-86-3 ]
  • C30H37ClN3O3Ru(1+)*Cl(1-) [ No CAS ]
  • 9
  • [ 55589-47-4 ]
  • [ 37366-09-9 ]
  • [ 2835-68-9 ]
  • C20H19ClN3ORu(1+)*Cl(1-) [ No CAS ]
  • 10
  • [ 55589-47-4 ]
  • [ 52462-27-8 ]
  • [ 2835-68-9 ]
  • C21H21ClN3ORu(1+)*Cl(1-) [ No CAS ]
  • 11
  • [ 55589-47-4 ]
  • [ 52462-29-0 ]
  • [ 2835-68-9 ]
  • C24H27ClN3ORu(1+)*Cl(1-) [ No CAS ]
  • 12
  • [ 37366-09-9 ]
  • [ 2835-68-9 ]
  • [ 10165-86-3 ]
  • C21H19ClN3O3Ru(1+)*Cl(1-) [ No CAS ]
  • 13
  • [ 52462-27-8 ]
  • [ 2835-68-9 ]
  • [ 10165-86-3 ]
  • C22H21ClN3O3Ru(1+)*Cl(1-) [ No CAS ]
  • 14
  • [ 52462-29-0 ]
  • [ 2835-68-9 ]
  • [ 10165-86-3 ]
  • C25H27ClN3O3Ru(1+)*Cl(1-) [ No CAS ]
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