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CAS 1289135-80-3 5-bromo-2-isopropoxyisonicotinaldehyde molecular structure lightbox
CAS RN: 1289135-80-3

5-bromo-2-isopropoxyisonicotinaldehyde

  • Product code: SSC-036085
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1289135-80-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Shanghai Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

1289135-80-3 / 5-bromo-2-propan-2-yloxypyridine-4-carbaldehyde

Standard CAS: 1289135-80-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1289135-80-3
Multi CAS
No
Molecular Formula
C9H10BrNO2
Molecular Weight
244.080000
Exact Mass
242.989490
SMILES
CC(C)OC1=NC=C(C(=C1)C=O)Br
InChI
InChI=1S/C9H10BrNO2/c1-6(2)13-9-3-7(5-12)8(10)4-11-9/h3-6H,1-2H3
InChIKey
NXXBYQZTUQBDLE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
53.09
TPSA
39.19

LogP / Solubility

WLOGP
2.44
MLOGP
2.16
XLogP3
2.1
Consensus LogP
2.23
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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