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[ CAS No. 108-75-8 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 108-75-8
Chemical Structure| 108-75-8
Structure of 108-75-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 108-75-8 ]

CAS No. :108-75-8 MDL No. :MFCD00006338
Formula : C8H11N Boiling Point : -
Linear Structure Formula :(CH3)3H2C5N InChI Key :BWZVCCNYKMEVEX-UHFFFAOYSA-N
M.W : 121.18 Pubchem ID :7953
Synonyms :

Calculated chemistry of [ 108-75-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.13
TPSA : 12.89 Ų

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) : -5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : 1.48
Log Po/w (SILICOS-IT) : 2.73
Consensus Log Po/w : 2.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.27
Solubility : 0.652 mg/ml ; 0.00538 mol/l
Class : Soluble
Log S (Ali) : -1.77
Solubility : 2.04 mg/ml ; 0.0169 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.0882 mg/ml ; 0.000728 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.14

Safety of [ 108-75-8 ]

Signal Word:Danger Class:3,6.1
Precautionary Statements:P210-P233-P240-P241-P242-P243-P261-P264-P270-P271-P280-P301+P312+P330-P303+P361+P353-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501 UN#:1992
Hazard Statements:H226-H302+H332-H311-H315-H319-H335 Packing Group:
GHS Pictogram:
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