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CAS 1404197-89-2 2-(1-Hexylhydrazinyl)benzothiazole molecular structure lightbox
CAS RN: 1404197-89-2

2-(1-Hexylhydrazinyl)benzothiazole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250610 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1404197-89-2
  • Purity/Analytical Methods: >99.0%
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1404197-89-2 / 1-(1,3-benzothiazol-2-yl)-1-hexylhydrazine

Standard CAS: 1404197-89-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1404197-89-2
Multi CAS
No
Molecular Formula
C13H19N3S
Molecular Weight
249.380000
Exact Mass
249.129969
SMILES
CCCCCCN(C1=NC2=CC=CC=C2S1)N
InChI
InChI=1S/C13H19N3S/c1-2-3-4-7-10-16(14)13-15-11-8-5-6-9-12(11)17-13/h5-6,8-9H,2-4,7,10,14H2,1H3
InChIKey
WKEYAWVXHYOKGP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
75.3
TPSA
42.15

LogP / Solubility

WLOGP
3.56
MLOGP
3.14
XLogP3
4.4
Consensus LogP
3.7
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
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)
-1.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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