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CAS 2368871-68-3 Methyl 3-(bromomethyl)isonicotinate hydrobromide molecular structure lightbox
CAS RN: 2368871-68-3

Methyl 3-(bromomethyl)isonicotinate hydrobromide

  • Product code: SSC-115212
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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: 0.05g, 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • 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 2368871-68-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g >95% 1 In Stock Beijing Inquiry
0.1g >95% 1 In Stock Shanghai Inquiry
0.25g >95% 1 In Stock Beijing Inquiry
1g >95% 1 In Stock Beijing Inquiry

2368871-68-3 / methyl 3-(bromomethyl)pyridine-4-carboxylate;hydrobromide

Standard CAS: 2368871-68-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2368871-68-3
Multi CAS
No
Molecular Formula
C8H9Br2NO2
Molecular Weight
310.970000
Exact Mass
310.897950
SMILES
COC(=O)C1=C(C=NC=C1)CBr.Br
InChI
InChI=1S/C8H8BrNO2.BrH/c1-12-8(11)7-2-3-10-5-6(7)4-9;/h2-3,5H,4H2,1H3;1H
InChIKey
UYCHMPLGUUYYLY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.53
TPSA
39.19

LogP / Solubility

WLOGP
2.34
MLOGP
2.07
XLogP3
2.34
Consensus LogP
2.25
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.95

Drug-likeness / Medicinal Chemistry

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

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