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CAS 227939-01-7 (5-BROMOPYRIDIN-2-YL)METHYL-CARBAMIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 227939-01-7

(5-BROMOPYRIDIN-2-YL)METHYL-CARBAMIC ACID TERT-BUTYL ESTER

  • Product code: SSC-110979
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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: 0.25g, 1g, 5g
  • 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 227939-01-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 0 Out of Stock Shanghai Inquiry
1g >97% 0 Out of Stock Shanghai Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry

227939-01-7 / tert-butyl N-(5-bromo-2-pyridinyl)-N-methylcarbamate

Standard CAS: 227939-01-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
227939-01-7
Multi CAS
No
Molecular Formula
C11H15BrN2O2
Molecular Weight
287.150000
Exact Mass
286.031690
SMILES
CC(C)(C)OC(=O)N(C)C1=NC=C(C=C1)Br
InChI
InChI=1S/C11H15BrN2O2/c1-11(2,3)16-10(15)14(4)9-6-5-8(12)7-13-9/h5-7H,1-4H3
InChIKey
YHTZSPWLJTZRDM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
66.57
TPSA
42.43

LogP / Solubility

WLOGP
3.22
MLOGP
2.84
XLogP3
2.6
Consensus LogP
2.89
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
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)
-2.19

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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