CAS RN: 1189671-34-8
Chlorguanide-d4 Hydrochloride
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| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250427 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS1189671-34-8
- Purity/Analytical Methods: >99.0%
1189671-34-8 / (1E)-1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride
(1E)-1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride | MFCD01732193 | N1-(4-Chlorophenyl)-N5-isopropylbiguanide Hydrochloride
Basic Information
CAS
1189671-34-8
Multi CAS
Yes
Molecular Formula
C11H17Cl2N5
Molecular Weight
294.210000
Exact Mass
293.111208
SMILES
[2H]C1=C(C(=C(C(=C1N/C(=N/C(=NC(C)C)N)/N)[2H])[2H])Cl)[2H].Cl
InChI
InChI=1S/C11H16ClN5.ClH/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9;/h3-7H,1-2H3,(H5,13,14,15,16,17);1H/i3D,4D,5D,6D;
InChIKey
SARMGXPVOFNNNG-HGSONKNXSA-N
Synonyms
(1E)-1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride
MFCD01732193
N1-(4-Chlorophenyl)-N5-isopropylbiguanide Hydrochloride
Proguanil hydrochloride CRS
MLS002154090
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
3
Molar refractivity
80.7
TPSA
88.79
LogP / Solubility
WLOGP
2.21
MLOGP
1.96
XLogP3
2.21
Consensus LogP
2.13
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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