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CAS 1260590-28-0 (9H-Fluoren-9-yl)MethOxy]Carbonyl Phg(4-Cl)-OH molecular structure lightbox
CAS RN: 1260590-28-0

(9H-Fluoren-9-yl)MethOxy]Carbonyl Phg(4-Cl)-OH

  • Product code: SSC-031648
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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 1260590-28-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

1260590-28-0 / (2S)-2-(4-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid

Standard CAS: 1260590-28-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260590-28-0
Multi CAS
No
Molecular Formula
C23H18ClNO4
Molecular Weight
407.800000
Exact Mass
407.092436
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](C4=CC=C(C=C4)Cl)C(=O)O
InChI
InChI=1S/C23H18ClNO4/c24-15-11-9-14(10-12-15)21(22(26)27)25-23(28)29-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20-21H,13H2,(H,25,28)(H,26,27)/t21-/m0/s1
InChIKey
QHPCQNPEZKEZGX-NRFANRHFSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
110.03
TPSA
75.63

LogP / Solubility

WLOGP
5
MLOGP
4.43
XLogP3
5
Consensus LogP
4.81
Log S (ESOL)
-5.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.06
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)
-1.65

Drug-likeness / Medicinal Chemistry

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

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