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CAS 169555-96-8 4-Pyridinepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, 1-oxide, (S)- (9CI) molecular structure lightbox
CAS RN: 169555-96-8

4-Pyridinepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, 1-oxide, (S)- (9CI)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260423 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-074147
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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 169555-96-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

169555-96-8 / (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-oxidopyridin-1-ium-4-yl)propanoic acid

Standard CAS: 169555-96-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
169555-96-8
Multi CAS
No
Molecular Formula
C23H20N2O5
Molecular Weight
404.400000
Exact Mass
404.137222
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CC=[N+](C=C4)[O-])C(=O)O
InChI
InChI=1S/C23H20N2O5/c26-22(27)21(13-15-9-11-25(29)12-10-15)24-23(28)30-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20-21H,13-14H2,(H,24,28)(H,26,27)/t21-/m0/s1
InChIKey
NHQRNTNGIIMATI-NRFANRHFSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
108.73
TPSA
102.57

LogP / Solubility

WLOGP
2.85
MLOGP
2.54
XLogP3
2.6
Consensus LogP
2.66
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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