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CAS 1245898-81-0 Pyridine, 3-bromo-2-(1,1-dimethylethoxy)- molecular structure lightbox
CAS RN: 1245898-81-0

Pyridine, 3-bromo-2-(1,1-dimethylethoxy)-

  • Product code: SSC-028570
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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 1245898-81-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1245898-81-0 / 3-bromo-2-[(2-methylpropan-2-yl)oxy]pyridine

Standard CAS: 1245898-81-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1245898-81-0
Multi CAS
No
Molecular Formula
C9H12BrNO
Molecular Weight
230.100000
Exact Mass
229.010230
SMILES
CC(C)(C)OC1=C(C=CC=N1)Br
InChI
InChI=1S/C9H12BrNO/c1-9(2,3)12-8-7(10)5-4-6-11-8/h4-6H,1-3H3
InChIKey
GTJSSGQXULGMLK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
52.32
TPSA
22.12

LogP / Solubility

WLOGP
3.02
MLOGP
2.66
XLogP3
2.8
Consensus LogP
2.83
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.98

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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