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CAS 501653-38-9 Methyl 3-Methyl-a,g-dioxo-benzenebutanoate molecular structure lightbox
CAS RN: 501653-38-9

Methyl 3-Methyl-a,g-dioxo-benzenebutanoate

  • Product code: SSC-156565
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 501653-38-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

501653-38-9 / methyl 4-(3-methylphenyl)-2,4-dioxobutanoate

Standard CAS: 501653-38-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
501653-38-9
Multi CAS
Yes
Molecular Formula
C12H12O4
Molecular Weight
220.220000
Exact Mass
220.073559
InChI
InChI=1S/C12H12O4/c1-8-4-3-5-9(6-8)10(13)7-11(14)12(15)16-2/h3-6H,7H2,1-2H3
InChIKey
PAMYZGYZMQXHKI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
57.15
TPSA
60.44

LogP / Solubility

WLOGP
1.31
MLOGP
1.16
XLogP3
1.9
Consensus LogP
1.46
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-3.13

Drug-likeness / Medicinal Chemistry

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

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