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CAS 2411591-51-8 INDEX NAME NOT YET ASSIGNED molecular structure lightbox
CAS RN: 2411591-51-8

INDEX NAME NOT YET ASSIGNED

  • Product code: SSC-117573
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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 2411591-51-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Hong Kong Inquiry
0.25g >95% 0 Out of Stock Beijing Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

2411591-51-8 / (3S)-7-chloro-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Standard CAS: 2411591-51-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2411591-51-8
Multi CAS
No
Molecular Formula
C25H20ClNO4
Molecular Weight
433.900000
Exact Mass
433.108086
SMILES
C1[C@H](N(CC2=C1C=CC(=C2)Cl)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C(=O)O
InChI
InChI=1S/C25H20ClNO4/c26-17-10-9-15-12-23(24(28)29)27(13-16(15)11-17)25(30)31-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-11,22-23H,12-14H2,(H,28,29)/t23-/m0/s1
InChIKey
CGSHLSMQBIOWRE-QHCPKHFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
117.19
TPSA
66.84

LogP / Solubility

WLOGP
5.1
MLOGP
4.52
XLogP3
5
Consensus LogP
4.87
Log S (ESOL)
-5.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.07
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.75

Drug-likeness / Medicinal Chemistry

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

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