![CAS 132740-14-8 N-[(3-CHLORO-1-BENZOTHIEN-2-YL)-METHYL]-N-METHYLAMINE HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/132740-14-8.gif)
CAS RN: 132740-14-8
N-[(3-CHLORO-1-BENZOTHIEN-2-YL)-METHYL]-N-METHYLAMINE HYDROCHLORIDE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS132740-14-8
- Purity/Analytical Methods: >99.0%
132740-14-8 / 1-(3-chloro-1-benzothiophen-2-yl)-N-methylmethanamine;hydrochloride
Basic Information
CAS
132740-14-8
Multi CAS
No
Molecular Formula
C10H11Cl2NS
Molecular Weight
248.170000
Exact Mass
246.998926
SMILES
CNCC1=C(C2=CC=CC=C2S1)Cl.Cl
InChI
InChI=1S/C10H10ClNS.ClH/c1-12-6-9-10(11)7-4-2-3-5-8(7)13-9;/h2-5,12H,6H2,1H3;1H
InChIKey
PMEJFFOMRHLMJM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.85
TPSA
12.03
LogP / Solubility
WLOGP
3.7
MLOGP
3.26
XLogP3
3.7
Consensus LogP
3.55
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
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)
-1.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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