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CAS 1049706-72-0 3-Bromo-4-methyl-5-nitropyridin-2-ol molecular structure lightbox
CAS RN: 1049706-72-0

3-Bromo-4-methyl-5-nitropyridin-2-ol

  • Product code: SSC-006707
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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, 5g
  • 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 1049706-72-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Shenzhen Inquiry
0.25g >95% 5 In Stock Shanghai Inquiry
1g >95% 5 In Stock Beijing Inquiry
5g >95% 2 In Stock Hong Kong Inquiry

1049706-72-0 / 3-bromo-4-methyl-5-nitro-1H-pyridin-2-one

3-bromo-4-methyl-5-nitro-1,2-dihydropyridin-2-one | RefChem:498695 | 837-845-7

Standard CAS: 1049706-72-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1049706-72-0
Multi CAS
Yes
Molecular Formula
C6H5BrN2O3
Molecular Weight
233.020000
Exact Mass
231.948350
SMILES
CC1=C(C(=O)NC=C1[N+](=O)[O-])Br
InChI
InChI=1S/C6H5BrN2O3/c1-3-4(9(11)12)2-8-6(10)5(3)7/h2H,1H3,(H,8,10)
InChIKey
JJTIUCLTXGGQCH-UHFFFAOYSA-N
Synonyms
3-bromo-4-methyl-5-nitro-1,2-dihydropyridin-2-one RefChem:498695 837-845-7 3-Bromo-4-methyl-5-nitro-2-pyridinone 3-bromo-4-methyl-5-nitropyridin-2-ol

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.15
TPSA
76

LogP / Solubility

WLOGP
1.35
MLOGP
1.2
XLogP3
0.6
Consensus LogP
1.05
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
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)
-3.18

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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