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CAS 5425-78-5 S-Carboxyethylisothiuronium chloride molecular structure lightbox
CAS RN: 5425-78-5

S-Carboxyethylisothiuronium chloride

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250119 1g / 5g / 25g / 100g Confirm by inquiry Shandong, Shanghai, Guangdong Inquiry
  • Product code: starshine_CAS5425-78-5
  • Purity/Analytical Methods: >99.0%
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5425-78-5 / 2-carbamimidoylsulfanylacetic acid;hydrochloride

Standard CAS: 5425-78-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5425-78-5
Multi CAS
Yes
Molecular Formula
C3H7CLN2O2S
Molecular Weight
170.620000
Exact Mass
169.991676
InChI
InChI=1S/C3H6N2O2S.ClH/c4-3(5)8-1-2(6)7;/h1H2,(H3,4,5)(H,6,7);1H
InChIKey
DZLYRGFLNXMMIT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
39.26
TPSA
87.17

LogP / Solubility

WLOGP
0.12
MLOGP
0.1
XLogP3
0.12
Consensus LogP
0.11
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-1.05
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.11
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)
-3.68

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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