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CAS 850013-92-2 Pyrazinepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (αS)- (9CI) molecular structure lightbox
CAS RN: 850013-92-2

Pyrazinepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (αS)- (9CI)

  • Product code: SSC-192851
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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 850013-92-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

850013-92-2 / (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyrazin-2-ylpropanoic acid

Standard CAS: 850013-92-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
850013-92-2
Multi CAS
No
Molecular Formula
C22H19N3O4
Molecular Weight
389.400000
Exact Mass
389.137556
InChI
InChI=1S/C22H19N3O4/c26-21(27)20(11-14-12-23-9-10-24-14)25-22(28)29-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,12,19-20H,11,13H2,(H,25,28)(H,26,27)/t20-/m0/s1
InChIKey
HQHBUQSZODPWGE-FQEVSTJZSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
105.36
TPSA
101.41

LogP / Solubility

WLOGP
3.01
MLOGP
2.67
XLogP3
2.5
Consensus LogP
2.73
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.41
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.96

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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