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[ CAS No. 478834-25-2 ] {[proInfo.proName]}

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Chemical Structure| 478834-25-2
Chemical Structure| 478834-25-2
Structure of 478834-25-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 478834-25-2 ]

CAS No. :478834-25-2 MDL No. :MFCD16659073
Formula : C7H5ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :SGGVCALTHVTDBA-UHFFFAOYSA-N
M.W : 168.58 Pubchem ID :22933783
Synonyms :

Calculated chemistry of [ 478834-25-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.13
TPSA : 48.91 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) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.06
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 1.92
Log Po/w (MLOGP) : 1.11
Log Po/w (SILICOS-IT) : 2.19
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.383 mg/ml ; 0.00227 mol/l
Class : Soluble
Log S (Ali) : -2.48
Solubility : 0.562 mg/ml ; 0.00333 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.191 mg/ml ; 0.00114 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 478834-25-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 478834-25-2 ]

* 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 [ 478834-25-2 ]
  • Downstream synthetic route of [ 478834-25-2 ]

[ 478834-25-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 15579-15-4 ]
  • [ 478834-25-2 ]
YieldReaction ConditionsOperation in experiment
86% With N-chloro-succinimide In tetrahydrofuran at 20 - 50℃; for 8 h; To a solution of the 1H-indazol-5-ol (1.60 g, 0.0119 mol) obtained in Reference Example 4 in tetrahydrofuran (50 ml) was added N-chlorosuccinimide (1.59 g, 0.0119 mol) at room temperature. After 1 hour, the mixture thus obtained was heated to 40°C, and after another 2 hour, the mixture was heated to 50°C. After 5 hours, the reaction solution was poured into water (100 ml) and extracted with ethyl acetate (100 ml x 3). The organic layer was dried over anhydrous magnesium sulfate and concentrated under reduced pressure, and the resulting residue was purified by a silica gel column chromatography (eluent: hexane/ethyl acetate) to obtain 4-chloro-1H-indazol-5-ol (1.7365 g, 86percent).1H-NMR (DMSO-d6) δ; 7.09 (1H, d, J=8.8Hz), 7.33 (1H, d, J=8.8Hz), 7.90 (1H, s), 9.71 (1H, s), 13.10 (1H, s).
Reference: [1] Patent: EP1403255, 2004, A1, . Location in patent: Page 120
  • 2
  • [ 94444-96-9 ]
  • [ 478834-25-2 ]
Reference: [1] Patent: EP1403255, 2004, A1,
  • 3
  • [ 102-50-1 ]
  • [ 478834-25-2 ]
Reference: [1] Patent: EP1403255, 2004, A1,
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