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CAS 105983-77-5 METHYL 4-BROMO-3-OXOPENTANOATE molecular structure lightbox
CAS RN: 105983-77-5

METHYL 4-BROMO-3-OXOPENTANOATE

  • Product code: SSC-007618
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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: 0.1g, 0.25g, 1g, 5g
  • 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 105983-77-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

105983-77-5 / methyl 4-bromo-3-oxopentanoate

METHYL 4-BROMO-3-OXOPENTANOATE | 4-Bromo-3-oxo-pentanoic acid methyl ester | MFCD00662514

Standard CAS: 105983-77-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
105983-77-5
Multi CAS
Yes
Molecular Formula
C6H9BrO3
Molecular Weight
209.040000
Exact Mass
207.973510
SMILES
CC(C(=O)CC(=O)OC)Br
InChI
InChI=1S/C6H9BrO3/c1-4(7)5(8)3-6(9)10-2/h4H,3H2,1-2H3
InChIKey
HCBQTGAZENNMLM-UHFFFAOYSA-N
Synonyms
METHYL 4-BROMO-3-OXOPENTANOATE 4-Bromo-3-oxo-pentanoic acid methyl ester MFCD00662514 Methyl 4-bromo-3-oxo-pentanoate 4-bromo-3-oxopentanoic acid methyl ester

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
40.03
TPSA
43.37

LogP / Solubility

WLOGP
0.9
MLOGP
0.79
XLogP3
1.2
Consensus LogP
0.96
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.13
Class (SILICOS-IT)
Moderately 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)
-3.35

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
2

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