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CAS 21309-72-8 2-(benzo[d]isothiazol-3-ylaMino)ethanol molecular structure lightbox
CAS RN: 21309-72-8

2-(benzo[d]isothiazol-3-ylaMino)ethanol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250411 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS21309-72-8
  • Purity/Analytical Methods: >99.0%
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21309-72-8 / 2-(1,2-benzothiazol-3-ylamino)ethanol

Standard CAS: 21309-72-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21309-72-8
Multi CAS
No
Molecular Formula
C9H10N2OS
Molecular Weight
194.260000
Exact Mass
194.051384
SMILES
C1=CC=C2C(=C1)C(=NS2)NCCO
InChI
InChI=1S/C9H10N2OS/c12-6-5-10-9-7-3-1-2-4-8(7)13-11-9/h1-4,12H,5-6H2,(H,10,11)
InChIKey
QVPIUTQGLNCIBL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
55.2
TPSA
45.15

LogP / Solubility

WLOGP
1.7
MLOGP
1.5
XLogP3
2
Consensus LogP
1.73
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-2.7

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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