CAS RN: 91-99-6
m-Tolyldiethanolamine
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock2 grade groups
- Product code: ICTT0315
- Purity/Analytical Methods: >98.0%(T)
91-99-6 / 2-[N-(2-hydroxyethyl)-3-methylanilino]ethanol
Basic Information
CAS
91-99-6
Multi CAS
Yes
Molecular Formula
C11H17NO2
Molecular Weight
195.260000
Exact Mass
195.125929
InChI
InChI=1S/C11H17NO2/c1-10-3-2-4-11(9-10)12(5-7-13)6-8-14/h2-4,9,13-14H,5-8H2,1H3
InChIKey
VMNDRLYLEVCGAG-UHFFFAOYSA-N
Physical Properties
Physical Description
Other Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.56
TPSA
43.7
LogP / Solubility
WLOGP
0.79
MLOGP
0.69
XLogP3
1.4
Consensus LogP
0.96
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.18
Class (SILICOS-IT)
Moderately soluble
ADME
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)
-3.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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