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[ CAS No. 27810-64-6 ] {[proInfo.proName]}

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Chemical Structure| 27810-64-6
Chemical Structure| 27810-64-6
Structure of 27810-64-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 27810-64-6 ]

CAS No. :27810-64-6 MDL No. :MFCD03788744
Formula : C10H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZIPLFLRGHZAXSJ-UHFFFAOYSA-N
M.W : 173.17 Pubchem ID :260936
Synonyms :

Calculated chemistry of [ 27810-64-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.7
TPSA : 50.19 ?2

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) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.03
Log Po/w (XLOGP3) : 1.63
Log Po/w (WLOGP) : 1.93
Log Po/w (MLOGP) : 1.07
Log Po/w (SILICOS-IT) : 1.82
Consensus Log Po/w : 1.5

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.623 mg/ml ; 0.0036 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 0.875 mg/ml ; 0.00505 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.07
Solubility : 0.147 mg/ml ; 0.000851 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.02

Safety of [ 27810-64-6 ]

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

Application In Synthesis of [ 27810-64-6 ]

* 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 [ 27810-64-6 ]

[ 27810-64-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 27655-41-0 ]
  • [ 27810-64-6 ]
YieldReaction ConditionsOperation in experiment
84% With hydrogenchloride; water; In water; at 100℃; for 6h; Isoquinoline-5-carbonitrile (6 g, 38.62 mmol) obtained in Step (1) above and distilled water (90 mL) were mixed and stirred. The reaction solution was added with concentrated HCl solution (15 mL) and stirred for about 6 hours at 100C. The reaction mixture was cooled to room temperature and adjusted to have a pH value in a range of 5～6 by adding DIPEA (about 40 mL). The resulting solid mixture was stirred for about 3 hours at room temperature and filtered. The residue was dried in an oven at 50C to obtain the title compound (5.6 g, 84 %). MS (ESI+, m/z): 174 [M+H]+
84% With hydrogenchloride; water; at 100℃; for 6h; Isoquinoline-5-carbonitrile (6 g, 38.62 mmol) obtained in Step (1) above and distilled water (90 mL) were mixed and stirred. The reaction solution was added with concentrated HCl solution (15 mL) and stirred for about 6 hours at 100 C. The reaction mixture was cooled to room temperature and adjusted to have a pH value in a range of 5?6 by adding DIPEA (about 40 mL). The resulting solid mixture was stirred for about 3 hours at room temperature and filtered. The residue was dried in an oven at 50 C. to obtain the title compound (5.6 g, 84%). MS (ESI+, m/z): 174 [M+H]+
  • 2
  • [ 27810-64-6 ]
  • potassium permanganate [ No CAS ]
  • [ 569-51-7 ]
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