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CAS 1258934-68-7 tert-Butyl (5-iodothiazol-4-yl)carbaMate molecular structure lightbox
CAS RN: 1258934-68-7

tert-Butyl (5-iodothiazol-4-yl)carbaMate

  • Product code: SSC-031253
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1258934-68-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1258934-68-7 / tert-butyl N-(5-iodo-1,3-thiazol-4-yl)carbamate

Standard CAS: 1258934-68-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1258934-68-7
Multi CAS
No
Molecular Formula
C8H11IN2O2S
Molecular Weight
326.160000
Exact Mass
325.958600
SMILES
CC(C)(C)OC(=O)NC1=C(SC=N1)I
InChI
InChI=1S/C8H11IN2O2S/c1-8(2,3)13-7(12)11-6-5(9)14-4-10-6/h4H,1-3H3,(H,11,12)
InChIKey
NBJGKNFRGXTADM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.69
TPSA
51.22

LogP / Solubility

WLOGP
3.09
MLOGP
2.74
XLogP3
2.5
Consensus LogP
2.78
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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