[email protected]
CAS 17790-81-7 methyl 4-bromo-3-oxo-butanoate molecular structure lightbox
CAS RN: 17790-81-7

methyl 4-bromo-3-oxo-butanoate

  • Product code: SSC-077773
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: 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 17790-81-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

17790-81-7 / methyl 4-bromo-3-oxobutanoate

Standard CAS: 17790-81-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17790-81-7
Multi CAS
No
Molecular Formula
C5H7BrO3
Molecular Weight
195.010000
Exact Mass
193.957860
SMILES
COC(=O)CC(=O)CBr
InChI
InChI=1S/C5H7BrO3/c1-9-5(8)2-4(7)3-6/h2-3H2,1H3
InChIKey
CZRWOPRGDPUSDE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
35.43
TPSA
43.37

LogP / Solubility

WLOGP
0.51
MLOGP
0.45
XLogP3
0.8
Consensus LogP
0.59
Log S (ESOL)
-1.17
Class (ESOL)
Soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.71
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)
-3.54

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