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CAS 125281-38-1 FMOC-PRO-OPFP molecular structure lightbox
CAS RN: 125281-38-1

FMOC-PRO-OPFP

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Batchno.20260502 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS125281-38-1
  • Purity/Analytical Methods: >99.0%
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125281-38-1 / 1-O-(9H-fluoren-9-ylmethyl) 2-O-(2,3,4,5,6-pentafluorophenyl) (2R)-pyrrolidine-1,2-dicarboxylate

Standard CAS: 125281-38-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125281-38-1
Multi CAS
No
Molecular Formula
C26H18F5NO4
Molecular Weight
503.400000
Exact Mass
503.115599
SMILES
C1C[C@@H](N(C1)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)OC5=C(C(=C(C(=C5F)F)F)F)F
InChI
InChI=1S/C26H18F5NO4/c27-19-20(28)22(30)24(23(31)21(19)29)36-25(33)18-10-5-11-32(18)26(34)35-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2/t18-/m1/s1
InChIKey
CQBLOHXKGUNWRV-GOSISDBHSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
116.66
TPSA
55.84

LogP / Solubility

WLOGP
5.7
MLOGP
5.05
XLogP3
5.7
Consensus LogP
5.48
Log S (ESOL)
-6.66
Class (ESOL)
Insoluble
Log S (Ali)
-7.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.14
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.74

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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