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CAS 5398-29-8 3-Isothioureidopropionic acid molecular structure lightbox
CAS RN: 5398-29-8

3-Isothioureidopropionic acid

  • Product code: SSC-161424
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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: 100g
  • Available purity: ＞97%
  • 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 5398-29-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Beijing Inquiry

5398-29-8 / 3-carbamimidoylsulfanylpropanoic acid

Standard CAS: 5398-29-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5398-29-8
Multi CAS
Yes
Molecular Formula
C4H8N2O2S
Molecular Weight
148.190000
Exact Mass
148.030649
InChI
InChI=1S/C4H8N2O2S/c5-4(6)9-2-1-3(7)8/h1-2H2,(H3,5,6)(H,7,8)
InChIKey
ICCLGNPZARKJKF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
36.62
TPSA
87.17

LogP / Solubility

WLOGP
0.09
MLOGP
0.07
XLogP3
-0.3
Consensus LogP
-0.05
Log S (ESOL)
-0.62
Class (ESOL)
Very soluble
Log S (Ali)
-0.84
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.06
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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