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CAS 1060813-11-7 tert-butyl N-[(3-broMopyridin-4-yl)Methyl]carbaMate molecular structure lightbox
CAS RN: 1060813-11-7

tert-butyl N-[(3-broMopyridin-4-yl)Methyl]carbaMate

  • Product code: SSC-007852
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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 1060813-11-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1060813-11-7 / tert-butyl N-[(3-bromo-4-pyridinyl)methyl]carbamate

tert-Butyl ((3-bromopyridin-4-yl)methyl)carbamate | tert-butyl N-[(3-bromopyridin-4-yl)methyl]carbamate | MFCD13189515

Standard CAS: 1060813-11-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1060813-11-7
Multi CAS
Yes
Molecular Formula
C11H15BrN2O2
Molecular Weight
287.150000
Exact Mass
286.031690
SMILES
CC(C)(C)OC(=O)NCC1=C(C=NC=C1)Br
InChI
InChI=1S/C11H15BrN2O2/c1-11(2,3)16-10(15)14-6-8-4-5-13-7-9(8)12/h4-5,7H,6H2,1-3H3,(H,14,15)
InChIKey
PGTAIBUDFIBDFG-UHFFFAOYSA-N
Synonyms
tert-Butyl ((3-bromopyridin-4-yl)methyl)carbamate tert-butyl N-[(3-bromopyridin-4-yl)methyl]carbamate MFCD13189515 tert-butyl (3-bromopyridin-4-yl)methylcarbamate tert-butyl N-[(3-bromo-4-pyridyl)methyl]carbamate

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.01
TPSA
51.22

LogP / Solubility

WLOGP
2.87
MLOGP
2.54
XLogP3
2
Consensus LogP
2.47
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
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)
-2.43

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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