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CAS 20349-86-4 methyl 3-(2-hydroxyphenyl)-3-oxopropanoate molecular structure lightbox
CAS RN: 20349-86-4

methyl 3-(2-hydroxyphenyl)-3-oxopropanoate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250517 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS20349-86-4
  • Purity/Analytical Methods: >99.0%
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20349-86-4 / methyl 3-(2-hydroxyphenyl)-3-oxopropanoate

Standard CAS: 20349-86-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20349-86-4
Multi CAS
No
Molecular Formula
C10H10O4
Molecular Weight
194.180000
Exact Mass
194.057909
SMILES
COC(=O)CC(=O)C1=CC=CC=C1O
InChI
InChI=1S/C10H10O4/c1-14-10(13)6-9(12)7-4-2-3-5-8(7)11/h2-5,11H,6H2,1H3
InChIKey
BQDNYAUFPBTFRR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.07
TPSA
63.6

LogP / Solubility

WLOGP
1.14
MLOGP
1
XLogP3
2.1
Consensus LogP
1.41
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.23
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)
-3.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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