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CAS 35158-39-5 3-BROMO-4-(4-CHLORO-PHENYL)-4-OXO-BUTYRIC ACID molecular structure lightbox
CAS RN: 35158-39-5

3-BROMO-4-(4-CHLORO-PHENYL)-4-OXO-BUTYRIC ACID

  • Product code: SSC-142005
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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 35158-39-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

35158-39-5 / 3-bromo-4-(4-chlorophenyl)-4-oxobutanoic acid

Standard CAS: 35158-39-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
35158-39-5
Multi CAS
Yes
Molecular Formula
C10H8BRCLO3
Molecular Weight
291.520000
Exact Mass
289.934530
InChI
InChI=1S/C10H8BrClO3/c11-8(5-9(13)14)10(15)6-1-3-7(12)4-2-6/h1-4,8H,5H2,(H,13,14)
InChIKey
IGOYRYSKKLREIH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.75
TPSA
54.37

LogP / Solubility

WLOGP
2.76
MLOGP
2.44
XLogP3
2.6
Consensus LogP
2.6
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly 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)
-2.54

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
2

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