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[ CAS No. 98081-84-6 ] {[proInfo.proName]}

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Chemical Structure| 98081-84-6
Chemical Structure| 98081-84-6
Structure of 98081-84-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 98081-84-6 ]

CAS No. :98081-84-6 MDL No. :MFCD04966992
Formula : C10H8ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :HHDCCGVOJXWGEU-UHFFFAOYSA-N
M.W : 209.63 Pubchem ID :4715032
Synonyms :

Calculated chemistry of [ 98081-84-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.59
TPSA : 42.09 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) : -5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 2.86
Log Po/w (WLOGP) : 2.61
Log Po/w (MLOGP) : 1.94
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.29
Solubility : 0.109 mg/ml ; 0.000519 mol/l
Class : Soluble
Log S (Ali) : -3.4
Solubility : 0.0829 mg/ml ; 0.000395 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.98
Solubility : 0.0218 mg/ml ; 0.000104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 98081-84-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 98081-84-6 ]

* 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.

  • Upstream synthesis route of [ 98081-84-6 ]
  • Downstream synthetic route of [ 98081-84-6 ]

[ 98081-84-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 98081-84-6 ]
  • [ 53590-58-2 ]
YieldReaction ConditionsOperation in experiment
50% With lithium aluminium tetrahydride In tetrahydrofuran at 20℃; for 5 h; Cooling with ice General procedure: A solution of indole-2-carboxylate 11 (1 mmol) in THF (10 mL)was added dropwise to a suspension of LiAlH4 (0.8 mmol) in THF(20 mL) under cooling with ice-water. After stirring at rt for 5 h, thereaction mixture was quenched with water, and then was filtratedthrough a Celite pad. The filtrate was extracted with EtOAc. Theorganic layer was washed with brine, dried over Na2SO4, andevaporated in vacuo. The residue was purified by column chromatography using EtOAc-hexane as an eluent to give thealcohol 12.
Reference: [1] European Journal of Medicinal Chemistry, 2016, vol. 121, p. 561 - 577
  • 2
  • [ 98081-84-6 ]
  • [ 53590-59-3 ]
Reference: [1] European Journal of Medicinal Chemistry, 2016, vol. 121, p. 561 - 577
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