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CAS 1428243-24-6 ABT-494 intermediate molecular structure lightbox
CAS RN: 1428243-24-6

ABT-494 intermediate

  • Product code: SSC-054053
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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: 0.25g
  • 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 1428243-24-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1428243-24-6 / (3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

Standard CAS: 1428243-24-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1428243-24-6
Multi CAS
No
Molecular Formula
C15H19NO4
Molecular Weight
277.310000
Exact Mass
277.131408
SMILES
CC[C@@H]1CN(C[C@@H]1C(=O)O)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C15H19NO4/c1-2-12-8-16(9-13(12)14(17)18)15(19)20-10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3,(H,17,18)/t12-,13+/m1/s1
InChIKey
LKPALAXKZXXURJ-OLZOCXBDSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.11
TPSA
66.84

LogP / Solubility

WLOGP
2.37
MLOGP
2.09
XLogP3
2.1
Consensus LogP
2.19
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.

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