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CAS 257937-08-9 (3-BROMO-PYRIDIN-4-YL)-CARBAMIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 257937-08-9

(3-BROMO-PYRIDIN-4-YL)-CARBAMIC ACID TERT-BUTYL ESTER

  • Product code: SSC-122327
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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, 5g, 10g, 25g
  • 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 257937-08-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry
10g ≥95% 0 Out of Stock Hong Kong Inquiry
25g ≥95% 0 Out of Stock Hong Kong Inquiry

257937-08-9 / tert-butyl N-(3-bromo-4-pyridinyl)carbamate

Standard CAS: 257937-08-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
257937-08-9
Multi CAS
No
Molecular Formula
C10H13BrN2O2
Molecular Weight
273.130000
Exact Mass
272.016040
SMILES
CC(C)(C)OC(=O)NC1=C(C=NC=C1)Br
InChI
InChI=1S/C10H13BrN2O2/c1-10(2,3)15-9(14)13-8-4-5-12-6-7(8)11/h4-6H,1-3H3,(H,12,13,14)
InChIKey
RPPLNTUECLIOOI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.79
TPSA
51.22

LogP / Solubility

WLOGP
3.19
MLOGP
2.82
XLogP3
2.1
Consensus LogP
2.7
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.2
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)
-2.12

Drug-likeness / Medicinal Chemistry

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

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