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CAS 610277-15-1 2-Benzothiazolepropanoicacid,methylester(9CI) molecular structure lightbox
CAS RN: 610277-15-1

2-Benzothiazolepropanoicacid,methylester(9CI)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250128 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS610277-15-1
  • Purity/Analytical Methods: >99.0%
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610277-15-1 / methyl 3-(1,3-benzothiazol-2-yl)propanoate

Standard CAS: 610277-15-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
610277-15-1
Multi CAS
No
Molecular Formula
C11H11NO2S
Molecular Weight
221.280000
Exact Mass
221.051050
InChI
InChI=1S/C11H11NO2S/c1-14-11(13)7-6-10-12-8-4-2-3-5-9(8)15-10/h2-5H,6-7H2,1H3
InChIKey
IUEHZBATGFUWOB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
59.96
TPSA
39.19

LogP / Solubility

WLOGP
2.4
MLOGP
2.12
XLogP3
2.5
Consensus LogP
2.34
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly 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)
-2.36

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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