[email protected]
CAS 107914-00-1 tert-Butyl-3-isocyano-3-tosylpropanoate molecular structure lightbox
CAS RN: 107914-00-1

tert-Butyl-3-isocyano-3-tosylpropanoate

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250202 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS107914-00-1
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

107914-00-1 / tert-butyl 3-isocyano-3-(4-methylphenyl)sulfonylpropanoate

tert-Butyl-3-isocyano-3-tosylpropanoate | tert-Butyl 3-isocyano-3-tosylpropanoate | MFCD16620553

Standard CAS: 107914-00-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
107914-00-1
Multi CAS
Yes
Molecular Formula
C15H19NO4S
Molecular Weight
309.400000
Exact Mass
309.103479
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C(CC(=O)OC(C)(C)C)[N+]#[C-]
InChI
InChI=1S/C15H19NO4S/c1-11-6-8-12(9-7-11)21(18,19)13(16-5)10-14(17)20-15(2,3)4/h6-9,13H,10H2,1-4H3
InChIKey
IBDYNNWRGLGAGR-UHFFFAOYSA-N
Synonyms
tert-Butyl-3-isocyano-3-tosylpropanoate tert-Butyl 3-isocyano-3-tosylpropanoate MFCD16620553 SCHEMBL2558489 F72087

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
79.22
TPSA
64.8

LogP / Solubility

WLOGP
2.75
MLOGP
2.43
XLogP3
2.2
Consensus LogP
2.46
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

Customers Also Viewed

Get In Touch

Contact Us