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CAS 14035-96-2 Dimethyl propylmalonate molecular structure lightbox
CAS RN: 14035-96-2

Dimethyl propylmalonate

  • Product code: SSC-050902
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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: 5g
  • Available purity: ＞97%
  • 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 14035-96-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

14035-96-2 / dimethyl 2-propylpropanedioate

Standard CAS: 14035-96-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14035-96-2
Multi CAS
No
Molecular Formula
C8H14O4
Molecular Weight
174.190000
Exact Mass
174.089209
SMILES
CCCC(C(=O)OC)C(=O)OC
InChI
InChI=1S/C8H14O4/c1-4-5-6(7(9)11-2)8(10)12-3/h6H,4-5H2,1-3H3
InChIKey
GQTSAGKZHIWKMR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
42.43
TPSA
52.6

LogP / Solubility

WLOGP
0.75
MLOGP
0.66
XLogP3
1.6
Consensus LogP
1
Log S (ESOL)
-1.13
Class (ESOL)
Soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
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)
-3.25

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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