CAS RN: 1803581-76-1
N-methyl-1H-imidazol-2-amine hydrochloride
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1803581-76-1
- Purity/Analytical Methods: >99.0%
1803581-76-1 / N-methyl-1H-imidazol-2-amine;hydrochloride
Basic Information
CAS
1803581-76-1
Multi CAS
No
Molecular Formula
C4H8ClN3
Molecular Weight
133.580000
Exact Mass
133.040675
SMILES
CNC1=NC=CN1.Cl
InChI
InChI=1S/C4H7N3.ClH/c1-5-4-6-2-3-7-4;/h2-3H,1H3,(H2,5,6,7);1H
InChIKey
LTNQBWDBTRVJSC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
35.38
TPSA
40.71
LogP / Solubility
WLOGP
0.87
MLOGP
0.76
XLogP3
0.87
Consensus LogP
0.83
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.37
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
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]
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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![CAS 1803582-31-1 3λ-thia-9-azaspiro[5.5]undecane-3,3-dione hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1803582-31-1.gif)
