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CAS 108294-57-1 p-iodo-Clonidine (hydrochloride) molecular structure lightbox
CAS RN: 108294-57-1

p-iodo-Clonidine (hydrochloride)

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  • Product code: starshine_CAS108294-57-1
  • Purity/Analytical Methods: >99.0%
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108294-57-1 / N-(2,6-dichloro-4-iodophenyl)-4,5-dihydro-1H-imidazol-2-amine;hydrochloride

p-Iodoclonidine hydrochloride | RefChem:858090 | 634-614-0

Standard CAS: 108294-57-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
108294-57-1
Multi CAS
No
Molecular Formula
C9H9Cl3IN3
Molecular Weight
392.400000
Exact Mass
390.890680
SMILES
C1CN=C(N1)NC2=C(C=C(C=C2Cl)I)Cl.Cl
InChI
InChI=1S/C9H8Cl2IN3.ClH/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9;/h3-4H,1-2H2,(H2,13,14,15);1H
InChIKey
ULCGXOSKNHMYAX-UHFFFAOYSA-N
Synonyms
p-Iodoclonidine hydrochloride RefChem:858090 634-614-0 p-IodoclonidineHydrochloride N-(2,6-dichloro-4-iodophenyl)-4,5-dihydro-1H-imidazol-2-amine;hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
80.35
TPSA
36.42

LogP / Solubility

WLOGP
3.39
MLOGP
3.01
XLogP3
3.39
Consensus LogP
3.26
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.71

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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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