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CAS 72730-39-3 2-MERCAPTO-1,3-BENZOXAZOLE-5-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 72730-39-3

2-MERCAPTO-1,3-BENZOXAZOLE-5-CARBOXYLIC ACID METHYL ESTER

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250214 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS72730-39-3
  • Purity/Analytical Methods: >99.0%
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72730-39-3 / methyl 2-sulfanylidene-3H-1,3-benzoxazole-5-carboxylate

Standard CAS: 72730-39-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72730-39-3
Multi CAS
No
Molecular Formula
C9H7NO3S
Molecular Weight
209.220000
Exact Mass
209.014664
InChI
InChI=1S/C9H7NO3S/c1-12-8(11)5-2-3-7-6(4-5)10-9(14)13-7/h2-4H,1H3,(H,10,14)
InChIKey
JMJGRFGKJKXVPP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.74
TPSA
55.23

LogP / Solubility

WLOGP
2.28
MLOGP
2
XLogP3
1.6
Consensus LogP
1.96
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
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)
-2.38

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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