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CAS 1001419-35-7 TERT-BUTYL 4-(BROMOMETHYL)THIAZOL-2-YLCARBAMATE molecular structure lightbox
CAS RN: 1001419-35-7

TERT-BUTYL 4-(BROMOMETHYL)THIAZOL-2-YLCARBAMATE

  • Product code: SSC-000542
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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: ＞97%
  • 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 1001419-35-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1001419-35-7 / tert-butyl N-[4-(bromomethyl)-1,3-thiazol-2-yl]carbamate

tert-Butyl (4-(bromomethyl)thiazol-2-yl)carbamate | tert-butyl 4-(bromomethyl)-1,3-thiazol-2-ylcarbamate | tert-butyl N-[4-(bromomethyl)-1,3-thiazol-2-yl]carbamate

Standard CAS: 1001419-35-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1001419-35-7
Multi CAS
No
Molecular Formula
C9H13BrN2O2S
Molecular Weight
293.180000
Exact Mass
291.988110
SMILES
CC(C)(C)OC(=O)NC1=NC(=CS1)CBr
InChI
InChI=1S/C9H13BrN2O2S/c1-9(2,3)14-8(13)12-7-11-6(4-10)5-15-7/h5H,4H2,1-3H3,(H,11,12,13)
InChIKey
KBGNMMALBRNKSH-UHFFFAOYSA-N
Synonyms
tert-Butyl (4-(bromomethyl)thiazol-2-yl)carbamate tert-butyl 4-(bromomethyl)-1,3-thiazol-2-ylcarbamate tert-butyl N-[4-(bromomethyl)-1,3-thiazol-2-yl]carbamate tert-butyl 4-(bromomethyl)thiazol-2-ylcarbamate MFCD09751127

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.6
TPSA
51.22

LogP / Solubility

WLOGP
3.39
MLOGP
2.99
XLogP3
2.4
Consensus LogP
2.93
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11

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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