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CAS 361463-74-3 1-(4-BROMO-3-METHYLPHENYL)-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 361463-74-3

1-(4-BROMO-3-METHYLPHENYL)-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID

  • Product code: SSC-143292
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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 361463-74-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

361463-74-3 / 1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

Standard CAS: 361463-74-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
361463-74-3
Multi CAS
No
Molecular Formula
BC12H12O3Rn
Molecular Weight
298.130000
Exact Mass
297.000060
InChI
InChI=1S/C12H12BrNO3/c1-7-4-9(2-3-10(7)13)14-6-8(12(16)17)5-11(14)15/h2-4,8H,5-6H2,1H3,(H,16,17)
InChIKey
CBCCVTRFEBPUAH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.97
TPSA
57.61

LogP / Solubility

WLOGP
2.2
MLOGP
1.94
XLogP3
1.6
Consensus LogP
1.91
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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