CAS RN: 2213-66-3
5-tert-butyl-3-methylpyrocatechol
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.20260428 | 250mg / 1g / 5g / 25g | Confirm by inquiry | Shandong, Shanghai, Guangdong | Inquiry |
- Product code: starshine_CAS2213-66-3
- Purity/Analytical Methods: >99.0%
2213-66-3 / 5-tert-butyl-3-methylbenzene-1,2-diol
Basic Information
CAS
2213-66-3
Multi CAS
No
Molecular Formula
C11H16O2
Molecular Weight
180.240000
Exact Mass
180.115030
SMILES
CC1=CC(=CC(=C1O)O)C(C)(C)C
InChI
InChI=1S/C11H16O2/c1-7-5-8(11(2,3)4)6-9(12)10(7)13/h5-6,12-13H,1-4H3
InChIKey
PMRGVXIRSTVLJS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.21
TPSA
40.46
LogP / Solubility
WLOGP
2.7
MLOGP
2.38
XLogP3
3.2
Consensus LogP
2.76
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
Class (SILICOS-IT)
Poorly 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)
-1.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
podocarpusflavone A
- CAS RN: 22136-74-9
- Product Code: starshine_CAS22136-74-9
- Purity/Analytical method: >99.0%
-
1,2-Dichloro-3,5-dinitrobenzene
- CAS RN: 2213-80-1
- Product Code: starshine_CAS2213-80-1
- Purity/Analytical method: >99.0%
-
2-Chloro-5-(1,1-dimethylethyl)-1,3-dinitrobenzene
- CAS RN: 2213-81-2
- Product Code: starshine_CAS2213-81-2
- Purity/Analytical method: >99.0%
-
-
-
