This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
75 °C
Melting point: 74.8-75.5 °C when pure (technical is 68-70 °C)
Physical Description
Light brown solid; [Merck Index] Colorless, white, or brown solid; [HSDB]
Appearance
Colorless crystals; (tech., brown solid)
Brown solid
Light brown solid from n-pentane.
White crystals when pure
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
81.97
TPSA
29.54
LogP / Solubility
WLOGP
3.48
MLOGP
3.07
XLogP3
3.4
Consensus LogP
3.32
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H319 (83.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H411 (83.3%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501