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CAS 577976-26-2 4-(2-Hydroxy-1-methoxyethyl)-1,2-benzenediol molecular structure lightbox
CAS RN: 577976-26-2

4-(2-Hydroxy-1-methoxyethyl)-1,2-benzenediol

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250417 100mg Out of stock Inquiry
Batchno.20251230 50mg Out of stock Inquiry
  • Product code: starshine_CAS577976-26-2
  • Purity/Analytical Methods: >99.0%
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577976-26-2 / 4-(2-hydroxy-1-methoxyethyl)benzene-1,2-diol

Standard CAS: 577976-26-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
577976-26-2
Multi CAS
No
Molecular Formula
C9H12O4
Molecular Weight
184.190000
Exact Mass
184.073559
InChI
InChI=1S/C9H12O4/c1-13-9(5-10)6-2-3-7(11)8(12)4-6/h2-4,9-12H,5H2,1H3
InChIKey
YWTLCGMGZCXRMS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
46.61
TPSA
69.92

LogP / Solubility

WLOGP
0.78
MLOGP
0.68
XLogP3
-0.5
Consensus LogP
0.32
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
Class (SILICOS-IT)
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)
-3.29

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
2

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