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CAS 1229311-50-5 DiMethyl diisobutylMalonate molecular structure lightbox
CAS RN: 1229311-50-5

DiMethyl diisobutylMalonate

  • Product code: SSC-026629
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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 1229311-50-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

1229311-50-5 / dimethyl 2,2-bis(2-methylpropyl)propanedioate

Standard CAS: 1229311-50-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1229311-50-5
Multi CAS
No
Molecular Formula
C13H24O4
Molecular Weight
244.330000
Exact Mass
244.167459
SMILES
CC(C)CC(CC(C)C)(C(=O)OC)C(=O)OC
InChI
InChI=1S/C13H24O4/c1-9(2)7-13(8-10(3)4,11(14)16-5)12(15)17-6/h9-10H,7-8H2,1-6H3
InChIKey
VMSDGXIKDYLSHB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.85
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
65.38
TPSA
52.6

LogP / Solubility

WLOGP
2.41
MLOGP
2.13
XLogP3
3.4
Consensus LogP
2.65
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly 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)
-2.5

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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