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CAS 136196-47-9 3,4′-Dihydroxy-3′,5′-diMethoxypropiophenone molecular structure lightbox
CAS RN: 136196-47-9

3,4′-Dihydroxy-3′,5′-diMethoxypropiophenone

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2 package records0 with current stock2 grade groups
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Batchno.20250906 5mg Out of stock Inquiry
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Batchno.20251230 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS136196-47-9
  • Purity/Analytical Methods: >99.0%
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136196-47-9 / 3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one

Standard CAS: 136196-47-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136196-47-9
Multi CAS
No
Molecular Formula
C11H14O5
Molecular Weight
226.230000
Exact Mass
226.084124
SMILES
COC1=CC(=CC(=C1O)OC)C(=O)CCO
InChI
InChI=1S/C11H14O5/c1-15-9-5-7(8(13)3-4-12)6-10(16-2)11(9)14/h5-6,12,14H,3-4H2,1-2H3
InChIKey
UHOAHNLBCNGCHE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
57.24
TPSA
75.99

LogP / Solubility

WLOGP
0.97
MLOGP
0.86
XLogP3
-0.5
Consensus LogP
0.44
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
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)
-3.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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