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[ CAS No. 30413-61-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 30413-61-7
Chemical Structure| 30413-61-7
Chemical Structure| 30413-61-7
Structure of 30413-61-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 30413-61-7 ]

CAS No. :30413-61-7 MDL No. :MFCD13175240
Formula : C8H7N Boiling Point : -
Linear Structure Formula :- InChI Key :RENKQEMYPXHMKI-UHFFFAOYSA-N
M.W : 117.15 Pubchem ID :13400634
Synonyms :

Calculated chemistry of [ 30413-61-7 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.14
TPSA : 12.89 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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 1.5
Log Po/w (WLOGP) : 1.45
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 2.43
Consensus Log Po/w : 1.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.0
Solubility : 1.16 mg/ml ; 0.00989 mol/l
Class : Soluble
Log S (Ali) : -1.38
Solubility : 4.9 mg/ml ; 0.0418 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.44
Solubility : 0.424 mg/ml ; 0.00362 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 30413-61-7 ]

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

Application In Synthesis of [ 30413-61-7 ]

* 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 [ 30413-61-7 ]
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