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CAS 486415-53-6 3-(TERT-BUTOXYCARBONYL)PHENYL ISOTHIOCYANATE molecular structure lightbox
CAS RN: 486415-53-6

3-(TERT-BUTOXYCARBONYL)PHENYL ISOTHIOCYANATE

Product Availability

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3 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250101 1g Out of stock Inquiry
Batchno.20251028 250mg Out of stock Inquiry
Batchno.20251007 50mg In stock Inquiry
  • Product code: starshine_CAS486415-53-6
  • Purity/Analytical Methods: >99.0%
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486415-53-6 / tert-butyl 3-isothiocyanatobenzoate

Standard CAS: 486415-53-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
486415-53-6
Multi CAS
No
Molecular Formula
C12H13NO2S
Molecular Weight
235.300000
Exact Mass
235.066700
InChI
InChI=1S/C12H13NO2S/c1-12(2,3)15-11(14)9-5-4-6-10(7-9)13-8-16/h4-7H,1-3H3
InChIKey
WUMCWUULWWVQGT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
66.3
TPSA
38.66

LogP / Solubility

WLOGP
3.38
MLOGP
2.98
XLogP3
4.2
Consensus LogP
3.52
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly 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)
-1.76

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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