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CAS 1126779-29-0 5-Bromo-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile molecular structure lightbox
CAS RN: 1126779-29-0

5-Bromo-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

  • Product code: SSC-013027
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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, 10g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • 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 1126779-29-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Shenzhen Inquiry
0.25g >97% 1 In Stock Shanghai Inquiry
1g >97% 1 In Stock Beijing Inquiry
5g >97% 1 In Stock Hong Kong Inquiry
10g >97% 1 In Stock Shanghai Inquiry

1126779-29-0 / 5-bromo-1-methyl-2-oxopyridine-3-carbonitrile

5-bromo-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile | RefChem:532832 | 848-786-1

Standard CAS: 1126779-29-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1126779-29-0
Multi CAS
No
Molecular Formula
C7H5BrN2O
Molecular Weight
213.030000
Exact Mass
211.958530
SMILES
CN1C=C(C=C(C1=O)C#N)Br
InChI
InChI=1S/C7H5BrN2O/c1-10-4-6(8)2-5(3-9)7(10)11/h2,4H,1H3
InChIKey
RYKBEVODXFFZTD-UHFFFAOYSA-N
Synonyms
5-bromo-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile RefChem:532832 848-786-1 5-bromo-1-methyl-2-oxopyridine-3-carbonitrile SCHEMBL3076107

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
3
Molar refractivity
44.1
TPSA
45.79

LogP / Solubility

WLOGP
1.02
MLOGP
0.9
XLogP3
0.7
Consensus LogP
0.87
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
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)
-3.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
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] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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