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CAS 160010-21-9 4-(4-BROMO-PHENYL)-3-OXO-BUTYRIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 160010-21-9

4-(4-BROMO-PHENYL)-3-OXO-BUTYRIC ACID METHYL ESTER

  • Product code: SSC-067997
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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: 1g
  • 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 160010-21-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

160010-21-9 / methyl 4-(4-bromophenyl)-3-oxobutanoate

Standard CAS: 160010-21-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
160010-21-9
Multi CAS
No
Molecular Formula
C11H11BrO3
Molecular Weight
271.110000
Exact Mass
269.989160
SMILES
COC(=O)CC(=O)CC1=CC=C(C=C1)Br
InChI
InChI=1S/C11H11BrO3/c1-15-11(14)7-10(13)6-8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3
InChIKey
STEBOHAKKNSTLL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
59.49
TPSA
43.37

LogP / Solubility

WLOGP
2.12
MLOGP
1.88
XLogP3
2.3
Consensus LogP
2.1
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
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)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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