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CAS 19579-44-3 1-(2-CHLOROPHENYL)BIGUANIDE HYDROCHLORIDE molecular structure lightbox
CAS RN: 19579-44-3

1-(2-CHLOROPHENYL)BIGUANIDE HYDROCHLORIDE

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  • Product code: starshine_CAS19579-44-3
  • Purity/Analytical Methods: >99.0%
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19579-44-3 / 2-(2-chlorophenyl)-1-(diaminomethylidene)guanidine;hydrochloride

Standard CAS: 19579-44-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19579-44-3
Multi CAS
No
Molecular Formula
C8H11Cl2N5
Molecular Weight
248.110000
Exact Mass
247.039151
SMILES
C1=CC=C(C(=C1)N=C(N)N=C(N)N)Cl.Cl
InChI
InChI=1S/C8H10ClN5.ClH/c9-5-3-1-2-4-6(5)13-8(12)14-7(10)11;/h1-4H,(H6,10,11,12,13,14);1H
InChIKey
KWAQGQJGFPOSRH-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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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