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[ CAS No. 844470-82-2 ] {[proInfo.proName]}

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Chemical Structure| 844470-82-2
Chemical Structure| 844470-82-2
Structure of 844470-82-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 844470-82-2 ]

CAS No. :844470-82-2 MDL No. :MFCD22371843
Formula : C10H13ClFN Boiling Point : -
Linear Structure Formula :- InChI Key :ZERUEQOFZLOJJX-PPHPATTJSA-N
M.W : 201.67 Pubchem ID :53484769
Synonyms :

Calculated chemistry of [ 844470-82-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.35
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.46
Log Po/w (WLOGP) : 3.07
Log Po/w (MLOGP) : 2.8
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 2.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.285 mg/ml ; 0.00141 mol/l
Class : Soluble
Log S (Ali) : -2.65
Solubility : 0.451 mg/ml ; 0.00224 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.223 mg/ml ; 0.0011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 844470-82-2 ]

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 [ 844470-82-2 ]

* 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.

  • Downstream synthetic route of [ 844470-82-2 ]

[ 844470-82-2 ] Synthesis Path-Downstream   1~2

  • 2
  • [ 844470-82-2 ]
  • [ 885521-46-0 ]
  • [ 1430473-46-3 ]
YieldReaction ConditionsOperation in experiment
75% With bis-(2-oxo-3-oxazolidinyl)phosphoryl chloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 0 - 24℃; The title compound was synthesized according to General Method A utili?3-iodo-lH-indazole-5-carboxylic acid (358 mg, 1.23 mmol), (S)- cyclopropyl(2-fluorophenyl) methanamine hydrochloride (250 mg, 1.23 mmol), BOP-C1 (576 mg, 1.3 mmol), DIPEA (1.08 mL, 6.19 mmol) and DMF (5 mL) at 0C. The reaction was stirred and slowly warmed to rt and stirred at 24C for 3 h. The reaction was concentrated and purified by flash chromatography (Biotage isolera 60 g C 18-HS , 5-90% MeOH in 0.1% TFA.H20) to give the title compound as an off white solid (405 mg, 75%). ? NMR (400 MHz, CD3OD) delta ppm 8.08 (s, 1 H), 7.95 (dd, J=8.8, 1.6 Hz, 1 H), 7.56-7.58 (m, 2 H), 7.26-7.31 (m, 1 H), 7.17 (t, J=7.6 Hz, 1 H), 7.09 (t, J=10 Hz, 1 H), 4.76 (d, J=9.2 Hz, 1 H), 1.41-1.50 (m, 1 H), 0.66-0.72 (m, 1 H), 0.58-0.62 (m, 1 H), 0.50-0.56 (m, 2 H); MS ESI 436.2 [M + H]+, calcd for[C18Hl5FP 30+H]+ 436.
75% With bis-(2-oxo-3-oxazolidinyl)phosphoryl chloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 0 - 24℃; for 3.0h; Synthesis of (S)-N-(cvcloprovyl(2-fluorophenyl)methyl)-3-iodo-lH-indazole-5-carboxamide The title compound was synthesized according to General Method A utilizing 3- iodo-lH-indazole-5-carboxylic acid (358 mg, 1.23 mmol), (S)-cyclopropyl(2- fluorophenyl) methanamine hydrochloride (250 mg, 1.23 mmol), BOP-C1 (576 mg, 1.3 mmol), DIPEA (1.08 mL, 6.19 mmol) and DMF (5 mL) at 0C. The reaction was stirred and slowly warmed to rt and stirred at 24C for 3 h. The reaction was concentrated and purified by flash chromatography (Biotage isolera 60 g C18-HS . 5-90% MeOH in 0.1% TFA.H20) to give the title compound as an off white solid (405 mg, 75%). NMR (400 MHz, CD3OD) 8 ppm 8.08 (s, 1 H), 7.95 (dd, .7=8.8, 1.6 Hz, 1 H), 7.56-7.58 (m, 2 H), 7.26-7.31 (m, 1 H), 7.17 (t, .7=7.6 Hz, 1 H), 7.09 (t, J=10 Hz, 1 H), 4.76 (d, .7=9.2 Hz, 1 H), 1.41-1.50 (m, 1 H), 0.66-0.72 (m, 1 H), 0.58-0.62 (m, 1 H), 0.50-0.56 (m, 2 H); MS ESI 436.2 [M + H]+, calcd for [C18H,5FrN30+H]+ 436.
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