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CAS 1998643-85-8 6-Quinolinepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (αS)- molecular structure lightbox
CAS RN: 1998643-85-8

6-Quinolinepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (αS)-

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250324 25mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-094083
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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: 0.1g, 0.25g, 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 1998643-85-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Beijing Inquiry
0.25g >95% 0 Out of Stock Shenzhen Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

1998643-85-8 / (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-6-ylpropanoic acid

Standard CAS: 1998643-85-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1998643-85-8
Multi CAS
No
Molecular Formula
C27H22N2O4
Molecular Weight
438.500000
Exact Mass
438.157957
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CC5=C(C=C4)N=CC=C5)C(=O)O
InChI
InChI=1S/C27H22N2O4/c30-26(31)25(15-17-11-12-24-18(14-17)6-5-13-28-24)29-27(32)33-16-23-21-9-3-1-7-19(21)20-8-2-4-10-22(20)23/h1-14,23,25H,15-16H2,(H,29,32)(H,30,31)/t25-/m0/s1
InChIKey
SDOCAXUVRCYHEN-VWLOTQADSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
22
Fraction Csp3
0.15
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
125.08
TPSA
88.52

LogP / Solubility

WLOGP
4.77
MLOGP
4.23
XLogP3
4.9
Consensus LogP
4.63
Log S (ESOL)
-5.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.19
Class (SILICOS-IT)
Insoluble

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)
-2.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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