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[ CAS No. 91012-19-0 ] {[proInfo.proName]}

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Chemical Structure| 91012-19-0
Chemical Structure| 91012-19-0
Structure of 91012-19-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 91012-19-0 ]

CAS No. :91012-19-0 MDL No. :MFCD29047073
Formula : C10H14ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :NFFOXPLOXZDPPD-UHFFFAOYSA-N
M.W : 215.68 Pubchem ID :24191581
Synonyms :

Calculated chemistry of [ 91012-19-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.48
TPSA : 52.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.44
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 1.67
Consensus Log Po/w : 1.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.368 mg/ml ; 0.00171 mol/l
Class : Soluble
Log S (Ali) : -3.18
Solubility : 0.142 mg/ml ; 0.000658 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.258 mg/ml ; 0.00119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 91012-19-0 ]

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 [ 91012-19-0 ]

* 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.

  • Upstream synthesis route of [ 91012-19-0 ]
  • Downstream synthetic route of [ 91012-19-0 ]

[ 91012-19-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2393-17-1 ]
  • [ 91012-19-0 ]
Reference: [1] Patent: US5922717, 1999, A,
[2] Patent: US5700801, 1997, A,
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