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CAS 200404-35-9 3-OXO-3-M-TOLYL-PROPIONIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 200404-35-9

3-OXO-3-M-TOLYL-PROPIONIC ACID METHYL ESTER

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260305 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS200404-35-9
  • Purity/Analytical Methods: >99.0%
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200404-35-9 / methyl 3-(3-methylphenyl)-3-oxopropanoate

Standard CAS: 200404-35-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
200404-35-9
Multi CAS
No
Molecular Formula
C11H12O3
Molecular Weight
192.210000
Exact Mass
192.078644
SMILES
CC1=CC(=CC=C1)C(=O)CC(=O)OC
InChI
InChI=1S/C11H12O3/c1-8-4-3-5-9(6-8)10(12)7-11(13)14-2/h3-6H,7H2,1-2H3
InChIKey
OXXOTNVLAORSGM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
52.14
TPSA
43.37

LogP / Solubility

WLOGP
1.74
MLOGP
1.53
XLogP3
2
Consensus LogP
1.76
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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)
-2.66

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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