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CAS 898765-21-4 4-(2-BROMOPHENYL)-4-OXOBUTYRIC ACID molecular structure lightbox
CAS RN: 898765-21-4

4-(2-BROMOPHENYL)-4-OXOBUTYRIC ACID

  • Product code: SSC-201991
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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 898765-21-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

898765-21-4 / 4-(2-bromophenyl)-4-oxobutanoic acid

Standard CAS: 898765-21-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
898765-21-4
Multi CAS
No
Molecular Formula
C10H9BRO3
Molecular Weight
257.080000
Exact Mass
255.973510
InChI
InChI=1S/C10H9BrO3/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKey
QMUGQPABWDUBDZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.34
TPSA
54.37

LogP / Solubility

WLOGP
2.5
MLOGP
2.2
XLogP3
1.7
Consensus LogP
2.13
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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)
-2.52

Drug-likeness / Medicinal Chemistry

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

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