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[ CAS No. 27652-89-7 ] {[proInfo.proName]}

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Chemical Structure| 27652-89-7
Chemical Structure| 27652-89-7
Structure of 27652-89-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 27652-89-7 ]

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Product Details of [ 27652-89-7 ]

CAS No. :27652-89-7 MDL No. :MFCD00023493
Formula : C12H10ClNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZFUPOFQRQNJDNS-UHFFFAOYSA-N
M.W : 219.67 Pubchem ID :97719
Synonyms :

Calculated chemistry of [ 27652-89-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.86
TPSA : 33.12 ?2

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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 2.15
Log Po/w (WLOGP) : 2.49
Log Po/w (MLOGP) : 2.03
Log Po/w (SILICOS-IT) : 3.17
Consensus Log Po/w : 2.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.212 mg/ml ; 0.000963 mol/l
Class : Soluble
Log S (Ali) : -2.48
Solubility : 0.731 mg/ml ; 0.00333 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.64
Solubility : 0.00504 mg/ml ; 0.000023 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.28

Safety of [ 27652-89-7 ]

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

Application In Synthesis of [ 27652-89-7 ]

* 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 [ 27652-89-7 ]
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