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CAS 1823565-33-8 (4-BroMo-benzothiazol-2-yl)-carbaMic acid tert-butyl ester molecular structure lightbox
CAS RN: 1823565-33-8

(4-BroMo-benzothiazol-2-yl)-carbaMic acid tert-butyl ester

  • Product code: SSC-083780
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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 1823565-33-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1823565-33-8 / tert-butyl N-(4-bromo-1,3-benzothiazol-2-yl)carbamate

Standard CAS: 1823565-33-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1823565-33-8
Multi CAS
No
Molecular Formula
C12H13BrN2O2S
Molecular Weight
329.210000
Exact Mass
327.988110
SMILES
CC(C)(C)OC(=O)NC1=NC2=C(S1)C=CC=C2Br
InChI
InChI=1S/C12H13BrN2O2S/c1-12(2,3)17-11(16)15-10-14-9-7(13)5-4-6-8(9)18-10/h4-6H,1-3H3,(H,14,15,16)
InChIKey
VSHNMMQBTXSHJO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
77.18
TPSA
51.22

LogP / Solubility

WLOGP
4.41
MLOGP
3.89
XLogP3
4
Consensus LogP
4.1
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.58
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.6

Drug-likeness / Medicinal Chemistry

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

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