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CAS 114042-02-3 5-broMo-3-Methyl-2-nitropyridine molecular structure lightbox
CAS RN: 114042-02-3

5-broMo-3-Methyl-2-nitropyridine

  • Product code: SSC-013938
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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: 1g, 0.25g, 5g, 10g, 25g
  • Available purity: ≥97%
  • Inventory rows with stock: 3
  • 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 114042-02-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 5 In Stock Shenzhen Inquiry
0.25g ≥97% 3 In Stock Hong Kong Inquiry
5g ≥97% 1 In Stock Hong Kong Inquiry
10g ≥97% 0 Out of Stock Beijing Inquiry
25g ≥97% 0 Out of Stock Beijing Inquiry

114042-02-3 / 5-bromo-3-methyl-2-nitropyridine

5-Bromo-3-methyl-2-nitropyridine | DTXSID10652074 | RefChem:1072724

Standard CAS: 114042-02-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114042-02-3
Multi CAS
No
Molecular Formula
C6H5BrN2O2
Molecular Weight
217.020000
Exact Mass
215.953440
SMILES
CC1=CC(=CN=C1[N+](=O)[O-])Br
InChI
InChI=1S/C6H5BrN2O2/c1-4-2-5(7)3-8-6(4)9(10)11/h2-3H,1H3
InChIKey
VKFNGESSJFKZEK-UHFFFAOYSA-N
Synonyms
5-Bromo-3-methyl-2-nitropyridine DTXSID10652074 RefChem:1072724 DTXCID80602824 Pyridine, 5-bromo-3-methyl-2-nitro-

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
43.33
TPSA
56.03

LogP / Solubility

WLOGP
2.06
MLOGP
1.82
XLogP3
2.1
Consensus LogP
1.99
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-2.58

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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