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CAS 899452-51-8 4-[2,2-bis[(p-tolylsulfonyl)-methyl]acetyl]benzoic acid-N-hydroxy succinimidyl ester molecular structure lightbox
CAS RN: 899452-51-8

4-[2,2-bis[(p-tolylsulfonyl)-methyl]acetyl]benzoic acid-N-hydroxy succinimidyl ester

  • Product code: SSC-202168
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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: 0.25g
  • Available purity: ≥97%
  • 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 899452-51-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥97% 0 Out of Stock Shenzhen Inquiry

899452-51-8 / (2,5-dioxopyrrolidin-1-yl) 4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoate

Standard CAS: 899452-51-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
899452-51-8
Multi CAS
No
Molecular Formula
C29H27NO9S2
Molecular Weight
597.700000
Exact Mass
597.112724
InChI
InChI=1S/C29H27NO9S2/c1-19-3-11-24(12-4-19)40(35,36)17-23(18-41(37,38)25-13-5-20(2)6-14-25)28(33)21-7-9-22(10-8-21)29(34)39-30-26(31)15-16-27(30)32/h3-14,23H,15-18H2,1-2H3
InChIKey
NTRPBIATANVSPI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
18
Fraction Csp3
0.24
Rotatable bonds
10
H-bond acceptors
9
Molar refractivity
147.23
TPSA
149.03

LogP / Solubility

WLOGP
3.27
MLOGP
2.93
XLogP3
3.1
Consensus LogP
3.1
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.46
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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