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CAS 803699-60-7 tert-butyl (4-aminophenyl)sulfanylmethanoate molecular structure lightbox
CAS RN: 803699-60-7

tert-butyl (4-aminophenyl)sulfanylmethanoate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260429 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS803699-60-7
  • Purity/Analytical Methods: >99.0%
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803699-60-7 / tert-butyl (4-aminophenyl)sulfanylformate

Standard CAS: 803699-60-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
803699-60-7
Multi CAS
No
Molecular Formula
C11H15NO2S
Molecular Weight
225.310000
Exact Mass
225.082350
InChI
InChI=1S/C11H15NO2S/c1-11(2,3)14-10(13)15-9-6-4-8(12)5-7-9/h4-7H,12H2,1-3H3
InChIKey
YXADSLPXHMULFM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.95
TPSA
52.32

LogP / Solubility

WLOGP
3.3
MLOGP
2.9
XLogP3
2.9
Consensus LogP
3.03
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly 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)
-1.75

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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