[email protected]
CAS 1186637-40-0 3-Bromo-6-oxo-1,6-dihydropyridine-2-carbonitrile molecular structure lightbox
CAS RN: 1186637-40-0

3-Bromo-6-oxo-1,6-dihydropyridine-2-carbonitrile

  • Product code: SSC-018553
GET A QUOTE
Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1186637-40-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1186637-40-0 / 3-bromo-6-oxo-1H-pyridine-2-carbonitrile

3-Bromo-6-oxo-1,6-dihydropyridine-2-carbonitrile | RefChem:499103 | 824-876-6

Standard CAS: 1186637-40-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1186637-40-0
Multi CAS
Yes
Molecular Formula
C6H3BrN2O
Molecular Weight
199.000000
Exact Mass
197.942880
SMILES
C1=CC(=O)NC(=C1Br)C#N
InChI
InChI=1S/C6H3BrN2O/c7-4-1-2-6(10)9-5(4)3-8/h1-2H,(H,9,10)
InChIKey
KWQPGYCCQXLCIZ-UHFFFAOYSA-N
Synonyms
3-Bromo-6-oxo-1,6-dihydropyridine-2-carbonitrile RefChem:499103 824-876-6 3-bromo-6-oxo-1H-pyridine-2-carbonitrile MFCD20482850

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
39.48
TPSA
56.65

LogP / Solubility

WLOGP
1.01
MLOGP
0.89
XLogP3
0.5
Consensus LogP
0.8
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.79
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)
-3.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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

Customers Also Viewed

Get In Touch

Contact Us