[email protected]
CAS 1454906-51-4 TERT-BUTYL ((5-BROMO-1,3,4-THIADIAZOL-2-YL)METHYL)CARBAMATE molecular structure lightbox
CAS RN: 1454906-51-4

TERT-BUTYL ((5-BROMO-1,3,4-THIADIAZOL-2-YL)METHYL)CARBAMATE

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260320 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1454906-51-4
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1454906-51-4 / tert-butyl N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]carbamate

Standard CAS: 1454906-51-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1454906-51-4
Multi CAS
No
Molecular Formula
C8H12BrN3O2S
Molecular Weight
294.170000
Exact Mass
292.983360
SMILES
CC(C)(C)OC(=O)NCC1=NN=C(S1)Br
InChI
InChI=1S/C8H12BrN3O2S/c1-8(2,3)14-7(13)10-4-5-11-12-6(9)15-5/h4H2,1-3H3,(H,10,13)
InChIKey
GAMAMLTWNYNACZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
60.68
TPSA
64.11

LogP / Solubility

WLOGP
2.33
MLOGP
2.06
XLogP3
1.9
Consensus LogP
2.1
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us