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CAS 443991-25-1 2-(FMoc-aMino)-2-(4-tetrahydrothiopyranyl)acetic Acid molecular structure lightbox
CAS RN: 443991-25-1

2-(FMoc-aMino)-2-(4-tetrahydrothiopyranyl)acetic Acid

  • Product code: SSC-152403
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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, 5g
  • 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 443991-25-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

443991-25-1 / 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(thian-4-yl)acetic acid

Standard CAS: 443991-25-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
443991-25-1
Multi CAS
No
Molecular Formula
C22H23NO4S
Molecular Weight
397.500000
Exact Mass
397.134779
InChI
InChI=1S/C22H23NO4S/c24-21(25)20(14-9-11-28-12-10-14)23-22(26)27-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,14,19-20H,9-13H2,(H,23,26)(H,24,25)
InChIKey
NPKJCPWNBVSWNS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
109.68
TPSA
75.63

LogP / Solubility

WLOGP
4.12
MLOGP
3.65
XLogP3
4.1
Consensus LogP
3.96
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.26
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)
-2.22

Drug-likeness / Medicinal Chemistry

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

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