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CAS 25717-12-8 BENZOTHIAZOL-2-YL-O-TOLYL-AMINE molecular structure lightbox
CAS RN: 25717-12-8

BENZOTHIAZOL-2-YL-O-TOLYL-AMINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250212 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS25717-12-8
  • Purity/Analytical Methods: >99.0%
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25717-12-8 / N-(2-methylphenyl)-1,3-benzothiazol-2-amine

Standard CAS: 25717-12-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25717-12-8
Multi CAS
No
Molecular Formula
C14H12N2S
Molecular Weight
240.330000
Exact Mass
240.072120
SMILES
CC1=CC=CC=C1NC2=NC3=CC=CC=C3S2
InChI
InChI=1S/C14H12N2S/c1-10-6-2-3-7-11(10)15-14-16-12-8-4-5-9-13(12)17-14/h2-9H,1H3,(H,15,16)
InChIKey
GYIPRXVZIKLZHP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.08
TPSA
24.92

LogP / Solubility

WLOGP
4.35
MLOGP
3.83
XLogP3
4.6
Consensus LogP
4.26
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.1

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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