[email protected]
CAS 2113-05-5 1-(3-CHLOROPHENYL)BIGUANIDE HYDROCHLORIDE molecular structure lightbox
CAS RN: 2113-05-5

1-(3-CHLOROPHENYL)BIGUANIDE HYDROCHLORIDE

Product Availability

Choose a grade to view its available package options.

3 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250603 100mg / 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251115 1g In stock Shanghai, Shandong Inquiry
Batchno.20260425 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS2113-05-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

2113-05-5 / 2-(3-chlorophenyl)-1-(diaminomethylidene)guanidine;hydrochloride

Standard CAS: 2113-05-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2113-05-5
Multi CAS
No
Molecular Formula
C8H11Cl2N5
Molecular Weight
248.110000
Exact Mass
247.039151
SMILES
C1=CC(=CC(=C1)Cl)N=C(N)N=C(N)N.Cl
InChI
InChI=1S/C8H10ClN5.ClH/c9-5-2-1-3-6(4-5)13-8(12)14-7(10)11;/h1-4H,(H6,10,11,12,13,14);1H
InChIKey
FOWAIJYHRWFTHR-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

Customers Also Viewed

Get In Touch

Contact Us