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CAS 29198-41-2 1,3-BENZOTHIAZOL-2-YLMETHYLAMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 29198-41-2

1,3-BENZOTHIAZOL-2-YLMETHYLAMINE HYDROCHLORIDE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251206 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS29198-41-2
  • Purity/Analytical Methods: >99.0%
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29198-41-2 / 1,3-benzothiazol-2-ylmethanamine;hydrochloride

Standard CAS: 29198-41-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
29198-41-2
Multi CAS
Yes
Molecular Formula
C8H9CLN2S
Molecular Weight
200.690000
Exact Mass
200.017497
InChI
InChI=1S/C8H8N2S.ClH/c9-5-8-10-6-3-1-2-4-7(6)11-8;/h1-4H,5,9H2;1H
InChIKey
WCZDQDCFSDCIIC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.76
TPSA
38.91

LogP / Solubility

WLOGP
2.18
MLOGP
1.92
XLogP3
2.18
Consensus LogP
2.09
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
Class (SILICOS-IT)
Moderately 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)
-2.4

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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