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CAS 1221411-72-8 sp-420 molecular structure lightbox
CAS RN: 1221411-72-8

sp-420

  • Product code: SSC-025100
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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 1221411-72-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1221411-72-8 / ethyl (4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate

Standard CAS: 1221411-72-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1221411-72-8
Multi CAS
No
Molecular Formula
C18H25NO6S
Molecular Weight
383.500000
Exact Mass
383.140259
SMILES
CCOC(=O)[C@]1(CSC(=N1)C2=C(C=C(C=C2)OCCOCCOC)O)C
InChI
InChI=1S/C18H25NO6S/c1-4-24-17(21)18(2)12-26-16(19-18)14-6-5-13(11-15(14)20)25-10-9-23-8-7-22-3/h5-6,11,20H,4,7-10,12H2,1-3H3/t18-/m1/s1
InChIKey
CWSQBHXIYLLJCI-GOSISDBHSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
1
Molar refractivity
100.33
TPSA
86.58

LogP / Solubility

WLOGP
2.25
MLOGP
2
XLogP3
2
Consensus LogP
2.08
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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