![CAS 52777-93-2 2-[(DIMETHYLAMINO)METHYL]-4,6-DIMETHYLBENZENOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/52777-93-2.gif)
CAS RN: 52777-93-2
2-[(DIMETHYLAMINO)METHYL]-4,6-DIMETHYLBENZENOL
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260508 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS52777-93-2
- Purity/Analytical Methods: >99.0%
52777-93-2 / 2-[(dimethylamino)methyl]-4,6-dimethylphenol
Basic Information
CAS
52777-93-2
Multi CAS
Yes
Molecular Formula
C11H17NO
Molecular Weight
179.260000
Exact Mass
179.131014
InChI
InChI=1S/C11H17NO/c1-8-5-9(2)11(13)10(6-8)7-12(3)4/h5-6,13H,7H2,1-4H3
InChIKey
BRGAQKOCAMGRJT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.97
TPSA
23.47
LogP / Solubility
WLOGP
2.07
MLOGP
1.82
XLogP3
2.1
Consensus LogP
2
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
