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CAS 70074-31-6 SHB molecular structure lightbox
CAS RN: 70074-31-6

SHB

  • Product code: SSC-179859
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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 70074-31-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

70074-31-6 / (2,5-dioxopyrrolidin-1-yl) 4-hydroxybenzoate

Standard CAS: 70074-31-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
70074-31-6
Multi CAS
No
Molecular Formula
C11H9NO5
Molecular Weight
235.190000
Exact Mass
235.048072
InChI
InChI=1S/C11H9NO5/c13-8-3-1-7(2-4-8)11(16)17-12-9(14)5-6-10(12)15/h1-4,13H,5-6H2
InChIKey
VNYWLZQNCWMIQP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
54.61
TPSA
83.91

LogP / Solubility

WLOGP
0.61
MLOGP
0.54
XLogP3
0.5
Consensus LogP
0.55
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.72

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
1.5

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