CAS RN: 1083326-29-7
pyridazin-4-ylboronic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251025 | 5g | Out of stock | Inquiry |
- Product code: starshine_CAS1083326-29-7
- Purity/Analytical Methods: >99.0%
1083326-29-7 / pyridazin-4-ylboronic acid
pyridazin-4-ylboronic acid | (Pyridazin-4-yl)boronic acid | DTXSID801311026
Basic Information
CAS
1083326-29-7
Multi CAS
No
Molecular Formula
C4H5BN2O2
Molecular Weight
123.910000
Exact Mass
124.044408
SMILES
B(C1=CN=NC=C1)(O)O
InChI
InChI=1S/C4H5BN2O2/c8-5(9)4-1-2-6-7-3-4/h1-3,8-9H
InChIKey
NQXJHSSQBZKCLJ-UHFFFAOYSA-N
Synonyms
pyridazin-4-ylboronic acid
(Pyridazin-4-yl)boronic acid
DTXSID801311026
RefChem:870542
DTXCID201740855
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
31.86
TPSA
66.24
LogP / Solubility
WLOGP
-1.84
MLOGP
-1.63
XLogP3
-1.84
Consensus LogP
-1.77
Log S (ESOL)
0.13
Class (ESOL)
Highly soluble
Log S (Ali)
0.76
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.94
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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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