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CAS 1060811-26-8 2-bromo-6-chloroisonicotinic acid molecular structure lightbox
CAS RN: 1060811-26-8

2-bromo-6-chloroisonicotinic acid

  • Product code: SSC-007827
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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
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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 1060811-26-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1060811-26-8 / 2-bromo-6-chloropyridine-4-carboxylic acid

2-BROMO-6-CHLOROPYRIDINE-4-CARBOXYLIC ACID | 2-BROMO-6-CHLORO-4-PYRIDINECARBOXYLIC ACID | DTXSID401266144

Standard CAS: 1060811-26-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1060811-26-8
Multi CAS
No
Molecular Formula
C6H3BrClNO2
Molecular Weight
236.450000
Exact Mass
234.903570
SMILES
C1=C(C=C(N=C1Cl)Br)C(=O)O
InChI
InChI=1S/C6H3BrClNO2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2H,(H,10,11)
InChIKey
IBBONDAWVSODCZ-UHFFFAOYSA-N
Synonyms
2-BROMO-6-CHLOROPYRIDINE-4-CARBOXYLIC ACID 2-BROMO-6-CHLORO-4-PYRIDINECARBOXYLIC ACID DTXSID401266144 RefChem:466991 DTXCID501696796

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.91
TPSA
50.19

LogP / Solubility

WLOGP
2.2
MLOGP
1.94
XLogP3
2.4
Consensus LogP
2.18
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly 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)
-2.6

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
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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