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CAS 17605-00-4 1-(2-hydroxy-3,5-dimethoxyphenyl)ethan-1-one, 97%(HPLC) molecular structure lightbox
CAS RN: 17605-00-4

1-(2-hydroxy-3,5-dimethoxyphenyl)ethan-1-one, 97%(HPLC)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260325 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINH926789
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17605-00-4 / 1-(2-hydroxy-3,5-dimethoxyphenyl)ethanone

Standard CAS: 17605-00-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17605-00-4
Multi CAS
No
Molecular Formula
C10H12O4
Molecular Weight
196.200000
Exact Mass
196.073559
SMILES
CC(=O)C1=C(C(=CC(=C1)OC)OC)O
InChI
InChI=1S/C10H12O4/c1-6(11)8-4-7(13-2)5-9(14-3)10(8)12/h4-5,12H,1-3H3
InChIKey
JVBFVDDXQUVCQN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
51.22
TPSA
55.76

LogP / Solubility

WLOGP
1.61
MLOGP
1.42
XLogP3
1.7
Consensus LogP
1.58
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
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)
-2.77

Drug-likeness / Medicinal Chemistry

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

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