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CAS 1251009-79-6 (2-BroMo-4,5,6,7-tetrahydro-benzothiazol-6-yl)-carbaMic acid tert-butyl ester molecular structure lightbox
CAS RN: 1251009-79-6

(2-BroMo-4,5,6,7-tetrahydro-benzothiazol-6-yl)-carbaMic acid tert-butyl ester

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250627 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-029711
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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 1251009-79-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1251009-79-6 / tert-butyl N-(2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamate

Standard CAS: 1251009-79-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1251009-79-6
Multi CAS
No
Molecular Formula
C12H17BrN2O2S
Molecular Weight
333.250000
Exact Mass
332.019410
SMILES
CC(C)(C)OC(=O)NC1CCC2=C(C1)SC(=N2)Br
InChI
InChI=1S/C12H17BrN2O2S/c1-12(2,3)17-11(16)14-7-4-5-8-9(6-7)18-10(13)15-8/h7H,4-6H2,1-3H3,(H,14,16)
InChIKey
IYHSCTMUOVWIJY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
75
TPSA
51.22

LogP / Solubility

WLOGP
3.29
MLOGP
2.91
XLogP3
3.5
Consensus LogP
3.23
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
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)
-2.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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