CAS RN: 7452-04-2
5-ethyl-3-methoxybenzene-1,2-diol, 97%(HPLC)
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.20250305 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINE926737
7452-04-2 / 5-ethyl-3-methoxybenzene-1,2-diol
Basic Information
CAS
7452-04-2
Multi CAS
No
Molecular Formula
C9H12O3
Molecular Weight
168.190000
Exact Mass
168.078644
InChI
InChI=1S/C9H12O3/c1-3-6-4-7(10)9(11)8(5-6)12-2/h4-5,10-11H,3H2,1-2H3
InChIKey
NCYDYIPWQYAXJH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
45.7
TPSA
49.69
LogP / Solubility
WLOGP
1.67
MLOGP
1.46
XLogP3
2
Consensus LogP
1.71
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
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)
-2.56
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
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