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[ CAS No. 119171-18-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 119171-18-5
Chemical Structure| 119171-18-5
Structure of 119171-18-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 119171-18-5 ]

CAS No. :119171-18-5 MDL No. :MFCD08276385
Formula : C7H13IN2 Boiling Point : -
Linear Structure Formula :CH3(C3H3N2)(C3H7)I InChI Key :IVCMUVGRRDWTDK-UHFFFAOYSA-M
M.W : 252.10 Pubchem ID :12971008
Synonyms :

Calculated chemistry of [ 119171-18-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.57
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.92
TPSA : 8.81 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.41
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : -2.27
Log Po/w (MLOGP) : 1.32
Log Po/w (SILICOS-IT) : 0.56
Consensus Log Po/w : 0.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.79
Solubility : 0.405 mg/ml ; 0.00161 mol/l
Class : Soluble
Log S (Ali) : -1.64
Solubility : 5.84 mg/ml ; 0.0232 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.13
Solubility : 18.7 mg/ml ; 0.0743 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.53

Safety of [ 119171-18-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:
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