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CAS 176161-55-0 5,6-DICHLORO-2-ISOPROPYLAMINOBENZIMIDAZOLE molecular structure lightbox
CAS RN: 176161-55-0

5,6-DICHLORO-2-ISOPROPYLAMINOBENZIMIDAZOLE

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Batchno.20260518 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS176161-55-0
  • Purity/Analytical Methods: >99.0%
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176161-55-0 / 5,6-dichloro-N-propan-2-yl-1H-benzimidazol-2-amine

Standard CAS: 176161-55-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
176161-55-0
Multi CAS
No
Molecular Formula
C10H11Cl2N3
Molecular Weight
244.120000
Exact Mass
243.033003
SMILES
CC(C)NC1=NC2=CC(=C(C=C2N1)Cl)Cl
InChI
InChI=1S/C10H11Cl2N3/c1-5(2)13-10-14-8-3-6(11)7(12)4-9(8)15-10/h3-5H,1-2H3,(H2,13,14,15)
InChIKey
UJZLEUQGTILGOG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
64.87
TPSA
40.71

LogP / Solubility

WLOGP
3.69
MLOGP
3.25
XLogP3
3.9
Consensus LogP
3.61
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.59

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P233, P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P361+P364, P362+P364, P403, P403+P233, P405, and P501

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