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CAS 1234323-60-4 (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4,4-difluo molecular structure lightbox
CAS RN: 1234323-60-4

(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4,4-difluo

  • Product code: SSC-027120
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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 1234323-60-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

1234323-60-4 / (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluoropentanoic acid

Standard CAS: 1234323-60-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1234323-60-4
Multi CAS
No
Molecular Formula
C20H19F2NO4
Molecular Weight
375.400000
Exact Mass
375.128214
SMILES
CC(C[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)(F)F
InChI
InChI=1S/C20H19F2NO4/c1-20(21,22)10-17(18(24)25)23-19(26)27-11-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16-17H,10-11H2,1H3,(H,23,26)(H,24,25)/t17-/m0/s1
InChIKey
MXRGDWBECPQWBJ-KRWDZBQOSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
94.87
TPSA
75.63

LogP / Solubility

WLOGP
4.02
MLOGP
3.56
XLogP3
4.1
Consensus LogP
3.89
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.16
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)
-2.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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