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CAS 5464-44-8 N-PHTHALOYL-DL-METHIONINE molecular structure lightbox
CAS RN: 5464-44-8

N-PHTHALOYL-DL-METHIONINE

  • Product code: SSC-162399
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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 5464-44-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

5464-44-8 / 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid

Standard CAS: 5464-44-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5464-44-8
Multi CAS
Yes
Molecular Formula
C13H13NO4S
Molecular Weight
279.310000
Exact Mass
279.056529
InChI
InChI=1S/C13H13NO4S/c1-19-7-6-10(13(17)18)14-11(15)8-4-2-3-5-9(8)12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)
InChIKey
VMTKJVHNTIEOCU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
71.36
TPSA
74.68

LogP / Solubility

WLOGP
1.49
MLOGP
1.32
XLogP3
1.5
Consensus LogP
1.44
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.31
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)
-3.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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