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CAS 111266-16-1 (S)-2-methyl-Butanedioic acid-1-methyl ester molecular structure lightbox
CAS RN: 111266-16-1

(S)-2-methyl-Butanedioic acid-1-methyl ester

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250117 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-012087
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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: 0.25g, 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 111266-16-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

111266-16-1 / (3S)-4-methoxy-3-methyl-4-oxobutanoic acid

4-methoxy-3-methyl-4-oxobutanoic acid | RefChem:524598 | 833-521-4

Standard CAS: 111266-16-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111266-16-1
Multi CAS
Yes
Molecular Formula
C6H10O4
Molecular Weight
146.140000
Exact Mass
146.057909
SMILES
C[C@@H](CC(=O)O)C(=O)OC
InChI
InChI=1S/C6H10O4/c1-4(3-5(7)8)6(9)10-2/h4H,3H2,1-2H3,(H,7,8)/t4-/m0/s1
InChIKey
QEZMQNIFDRNSJZ-BYPYZUCNSA-N
Synonyms
4-methoxy-3-methyl-4-oxobutanoic acid RefChem:524598 833-521-4 4-methoxy-3-methyl-4-oxo-butanoic acid SCHEMBL457924

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
33.43
TPSA
63.6

LogP / Solubility

WLOGP
0.27
MLOGP
0.23
XLogP3
0.1
Consensus LogP
0.2
Log S (ESOL)
-0.72
Class (ESOL)
Very soluble
Log S (Ali)
-0.95
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.19
Class (SILICOS-IT)
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)
-3.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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