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CAS 727982-72-1 (1,1-DIOXO-TETRAHYDRO-1LAMBDA*6*-THIOPHEN-3-YL)-FURAN-2-YLME HYDROCHLORIDE molecular structure lightbox
CAS RN: 727982-72-1

(1,1-DIOXO-TETRAHYDRO-1LAMBDA*6*-THIOPHEN-3-YL)-FURAN-2-YLME HYDROCHLORIDE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260701 500mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS727982-72-1
  • Purity/Analytical Methods: >99.0%
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727982-72-1 / N-(furan-2-ylmethyl)-1,1-dioxothiolan-3-amine

Standard CAS: 727982-72-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
727982-72-1
Multi CAS
Yes
Molecular Formula
C9H13NO3S
Molecular Weight
215.270000
Exact Mass
215.061614
InChI
InChI=1S/C9H13NO3S/c11-14(12)5-3-8(7-14)10-6-9-2-1-4-13-9/h1-2,4,8,10H,3,5-7H2
InChIKey
WILIKDWKYRCXHR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.61
TPSA
59.31

LogP / Solubility

WLOGP
0.56
MLOGP
0.49
Consensus LogP
0.35
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.88
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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