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[ CAS No. 6631-37-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6631-37-4
Chemical Structure| 6631-37-4
Structure of 6631-37-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6631-37-4 ]

CAS No. :6631-37-4 MDL No. :MFCD00006248
Formula : C11H10N2 Boiling Point : -
Linear Structure Formula :HN(C6H5)(C5H4N) InChI Key :HUDSSSKDWYXKGP-UHFFFAOYSA-N
M.W : 170.21 Pubchem ID :81130
Synonyms :

Calculated chemistry of [ 6631-37-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.78
TPSA : 24.92 ?2

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) : -5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 2.75
Log Po/w (WLOGP) : 2.83
Log Po/w (MLOGP) : 2.15
Log Po/w (SILICOS-IT) : 2.24
Consensus Log Po/w : 2.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.18
Solubility : 0.113 mg/ml ; 0.000662 mol/l
Class : Soluble
Log S (Ali) : -2.93
Solubility : 0.201 mg/ml ; 0.00118 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.59
Solubility : 0.00441 mg/ml ; 0.0000259 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 6631-37-4 ]

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 [ 6631-37-4 ]

* 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 [ 6631-37-4 ]

[ 6631-37-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 30309-80-9 ]
  • [ 6631-37-4 ]
  • (2-(pyridin-2-ylamino)phenyl)di-o-tolylphosphine oxide [ No CAS ]
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