[email protected]
CAS 108350-21-6 TERT-BUTYL 3-OXOPROPIONATE molecular structure lightbox
CAS RN: 108350-21-6

TERT-BUTYL 3-OXOPROPIONATE

  • Product code: SSC-009746
GET A QUOTE
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: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 108350-21-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

108350-21-6 / tert-butyl 3-oxopropanoate

tert-butyl 3-oxopropanoate | TERT-BUTYL 3-OXOPROPIONATE | MFCD22200887

Standard CAS: 108350-21-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
108350-21-6
Multi CAS
Yes
Molecular Formula
C7H12O3
Molecular Weight
144.170000
Exact Mass
144.078644
SMILES
CC(C)(C)OC(=O)CC=O
InChI
InChI=1S/C7H12O3/c1-7(2,3)10-6(9)4-5-8/h5H,4H2,1-3H3
InChIKey
DJXQBXDUGONRMQ-UHFFFAOYSA-N
Synonyms
tert-butyl 3-oxopropanoate TERT-BUTYL 3-OXOPROPIONATE MFCD22200887 t-butyl formylacetate 3-oxo-propionic acid tert-butyl ester

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
36.53
TPSA
43.37

LogP / Solubility

WLOGP
0.92
MLOGP
0.8
XLogP3
0.7
Consensus LogP
0.81
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.4
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
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)
-2.95

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

Customers Also Viewed

Get In Touch

Contact Us