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CAS 352530-05-3 6-Benzothiazoleacetonitrile,2-amino-(9CI) molecular structure lightbox
CAS RN: 352530-05-3

6-Benzothiazoleacetonitrile,2-amino-(9CI)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250826 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS352530-05-3
  • Purity/Analytical Methods: >99.0%
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352530-05-3 / 2-(2-amino-1,3-benzothiazol-6-yl)acetonitrile

Standard CAS: 352530-05-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
352530-05-3
Multi CAS
No
Molecular Formula
C9H7N3S
Molecular Weight
189.240000
Exact Mass
189.036068
InChI
InChI=1S/C9H7N3S/c10-4-3-6-1-2-7-8(5-6)13-9(11)12-7/h1-2,5H,3H2,(H2,11,12)
InChIKey
KAUYEYJEFMZZGK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.35
TPSA
62.7

LogP / Solubility

WLOGP
1.94
MLOGP
1.71
XLogP3
1.7
Consensus LogP
1.78
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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