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[ CAS No. 30598-04-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 30598-04-0
Chemical Structure| 30598-04-0
Chemical Structure| 30598-04-0
Structure of 30598-04-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 30598-04-0 ]

CAS No. :30598-04-0 MDL No. :MFCD14702487
Formula : C9H7ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :AFKQABNNIRMZSJ-UHFFFAOYSA-N
M.W : 178.62 Pubchem ID :334052
Synonyms :

Calculated chemistry of [ 30598-04-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.16
TPSA : 38.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 2.38
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 2.16
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 2.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.06
Solubility : 0.154 mg/ml ; 0.000864 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.259 mg/ml ; 0.00145 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.96
Solubility : 0.0198 mg/ml ; 0.000111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 30598-04-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 30598-04-0 ]

* 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.

  • Downstream synthetic route of [ 30598-04-0 ]

[ 30598-04-0 ] Synthesis Path-Downstream   1~2

YieldReaction ConditionsOperation in experiment
1-Phenoxy-4-chlorisochinolin, Ammoniumacetat;
4-Chlorisochinolin (1b), KNH2, fl. NH3;
  • 2
  • [ 1414571-74-6 ]
  • [ 30598-04-0 ]
  • [ 1610591-31-5 ]
YieldReaction ConditionsOperation in experiment
10% With triethylamine In N,N-dimethyl-formamide at 80℃; 23 Example 23 1-(4-chloroisoquinolin-1-yl)-3-(1',4-dimethyl-1-phenyl-1H,1'H-[3,4'-bipyrazol]-5-yl)urea To a solution of phenyl l',4-dimethyl-l-phenyl-lH,l'H-3,4'-bipyrazol-5- ylcarbamate (Intermediate 3, 100 mg, 0.27 mmol) in DMA (3 mL) was added Et3N (0.13 mL, 0.94 mmol) and 4-chloroisoquinolin-l -amine (53 mg, 0.30 mmol). The reaction mixture was heated at 80 °C overnight. The reaction was partitioned between EtOAc and water, the aqueous layer was extracted with EtOAc, and the combined organic layers were washed with water and brine, dried and concentrated. The crude product was purified by reverse-phase column chromatography, eluting with 5-95% acetonitrile in water, to afford the title compound (12 mg, 10%). MS (apci) m/z = 458.1 (M+H).
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