CAS RN: 2002442-00-2
4-Chlorothiophen-3-amine hydrochloride
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: starshine_CAS2002442-00-2
- Purity/Analytical Methods: >99.0%
2002442-00-2 / 4-chlorothiophen-3-amine;hydrochloride
Basic Information
CAS
2002442-00-2
Multi CAS
No
Molecular Formula
C4H5Cl2NS
Molecular Weight
170.060000
Exact Mass
168.951976
SMILES
C1=C(C(=CS1)Cl)N.Cl
InChI
InChI=1S/C4H4ClNS.ClH/c5-3-1-7-2-4(3)6;/h1-2H,6H2;1H
InChIKey
OFFGHOYNUAMGLK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.99
TPSA
26.02
LogP / Solubility
WLOGP
2.41
MLOGP
2.11
XLogP3
2.41
Consensus LogP
2.31
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately 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)
-2.05
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]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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