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[ CAS No. 844470-80-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 844470-80-0
Chemical Structure| 844470-80-0
Structure of 844470-80-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 844470-80-0 ]

CAS No. :844470-80-0 MDL No. :MFCD11101161
Formula : C10H14ClN Boiling Point : -
Linear Structure Formula :- InChI Key :QTUNRTDRPMOQNG-HNCPQSOCSA-N
M.W :183.68 Pubchem ID :45072326
Synonyms :

Calculated chemistry of [ 844470-80-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.39
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 : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.36
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 2.39
Log Po/w (SILICOS-IT) : 2.24
Consensus Log Po/w : 1.9

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.363 mg/ml ; 0.00198 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.522 mg/ml ; 0.00284 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.67
Solubility : 0.397 mg/ml ; 0.00216 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 844470-80-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 844470-80-0 ]

* 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 [ 844470-80-0 ]

[ 844470-80-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 844470-80-0 ]
  • [ 1214336-88-5 ]
  • [ 2637453-37-1 ]
YieldReaction ConditionsOperation in experiment
15.5% With N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide at 100℃; for 1h; Microwave irradiation; 12.4 Step 4: Methyl (S )-6-((cyclopropyl(phenyl)methyl)amino)-5-fluoronicotinate The commercially available methyl 5-bromo-3-fluoronicotinate (50 mg, 0.214 mmol) was mixed with (S)-cyclopropyl(phenyl)methanamine hydrochloride (59 mg, 0.320 mmol) and diisopropylethylamine (166 mg, 1.28 mmol) in DMSO (2 mL). The mixture was stirred and heated under microwave at 100 o C for 1 h. After cooled, the reaction was added water and extracted with ethyl acetate. The organic layers were dried (Na2SO4), filtered and concentrated. The resulting residue was purified by chromatography (Silica gel, hexane/ethyl acetate, 1:0 to 1:1) to afford the title compound, 10 mg (15.5%). LC-MS: m/z [M+H]+ 301.3
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