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CAS 13051-21-3 2,2-DIMETHYL-MALONIC ACID MONOMETHYL ESTER molecular structure lightbox
CAS RN: 13051-21-3

2,2-DIMETHYL-MALONIC ACID MONOMETHYL ESTER

  • Product code: SSC-037114
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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, 5g, 10g
  • 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 13051-21-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry
10g ≥95% 0 Out of Stock Beijing Inquiry

13051-21-3 / 3-methoxy-2,2-dimethyl-3-oxopropanoic acid

Standard CAS: 13051-21-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13051-21-3
Multi CAS
No
Molecular Formula
C6H10O4
Molecular Weight
146.140000
Exact Mass
146.057909
SMILES
CC(C)(C(=O)O)C(=O)OC
InChI
InChI=1S/C6H10O4/c1-6(2,4(7)8)5(9)10-3/h1-3H3,(H,7,8)
InChIKey
ZFYWXMJNWOVLMZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
33.43
TPSA
63.6

LogP / Solubility

WLOGP
0.27
MLOGP
0.23
XLogP3
0.7
Consensus LogP
0.4
Log S (ESOL)
-0.78
Class (ESOL)
Very soluble
Log S (Ali)
-0.95
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.07
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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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