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CAS 1227580-45-1 Methyl 2-bromo-3-methylisonicotinate molecular structure lightbox
CAS RN: 1227580-45-1

Methyl 2-bromo-3-methylisonicotinate

  • Product code: SSC-026083
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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: 0.25g, 0.1g, 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 1227580-45-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 2 In Stock Shanghai Inquiry
0.1g ≥95% 1 In Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1227580-45-1 / methyl 2-bromo-3-methylpyridine-4-carboxylate

Standard CAS: 1227580-45-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1227580-45-1
Multi CAS
No
Molecular Formula
C8H8BrNO2
Molecular Weight
230.060000
Exact Mass
228.973840
SMILES
CC1=C(C=CN=C1Br)C(=O)OC
InChI
InChI=1S/C8H8BrNO2/c1-5-6(8(11)12-2)3-4-10-7(5)9/h3-4H,1-2H3
InChIKey
HAWBNXBTBONFHV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
48.01
TPSA
39.19

LogP / Solubility

WLOGP
1.94
MLOGP
1.71
XLogP3
2.1
Consensus LogP
1.92
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately 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)
-2.75

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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