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CAS 4022-81-5 1-(4-CHLOROPHENYL)BIGUANIDE HYDROCHLORIDE molecular structure lightbox
CAS RN: 4022-81-5

1-(4-CHLOROPHENYL)BIGUANIDE HYDROCHLORIDE

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4 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260228 100mg Out of stock Inquiry
Batchno.20250614 1g Out of stock Inquiry
Batchno.20260215 1mg In stock Shanghai, Wuhan Inquiry
Batchno.20260409 250mg Out of stock Inquiry
  • Product code: starshine_CAS4022-81-5
  • Purity/Analytical Methods: >99.0%
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4022-81-5 / 2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;hydrochloride

Standard CAS: 4022-81-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4022-81-5
Multi CAS
Yes
Molecular Formula
C8H11CL2N5
Molecular Weight
248.110000
Exact Mass
247.039151
InChI
InChI=1S/C8H10ClN5.ClH/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11;/h1-4H,(H6,10,11,12,13,14);1H
InChIKey
NAFSLMFLGYXGIF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
3
Molar refractivity
65.79
TPSA
102.78

LogP / Solubility

WLOGP
0.98
MLOGP
0.87
XLogP3
0.98
Consensus LogP
0.94
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
Class (SILICOS-IT)
Moderately 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)
-3.54

Drug-likeness / Medicinal Chemistry

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

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