CAS RN: 3077-13-2
N,N-Bis(2-hydroxypropyl)aniline (DL- and meso- mixture)
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260314 | 1g / 5g / 25g / 100g / 500g / 2.5kg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTP0791
- Purity/Analytical Methods: >85.0%(GC)
3077-13-2 / 1-[N-(2-hydroxypropyl)anilino]propan-2-ol
Basic Information
CAS
3077-13-2
Multi CAS
No
Molecular Formula
C12H19NO2
Molecular Weight
209.280000
Exact Mass
209.141579
InChI
InChI=1S/C12H19NO2/c1-10(14)8-13(9-11(2)15)12-6-4-3-5-7-12/h3-7,10-11,14-15H,8-9H2,1-2H3
InChIKey
FKOMNQCOHKHUCP-UHFFFAOYSA-N
Physical Properties
Physical Description
Colorless to yellow liquid with an amine odor
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
62.02
TPSA
43.7
LogP / Solubility
WLOGP
1.25
MLOGP
1.11
XLogP3
1.5
Consensus LogP
1.29
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-3.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
