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: 0.25g, 1g, 5g, 10g
- Available purity: ≥95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1310383-92-6 / 1H-pyrazol-5-ylboronic acid;hydrate
Basic Information
CAS
1310383-92-6
Multi CAS
No
Molecular Formula
C3H7BN2O3
Molecular Weight
129.910000
Exact Mass
130.054972
SMILES
B(C1=CC=NN1)(O)O.O
InChI
InChI=1S/C3H5BN2O2.H2O/c7-4(8)3-1-2-5-6-3;/h1-2,7-8H,(H,5,6);1H2
InChIKey
NXQCQMBEFQLICU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
32.03
TPSA
100.64
LogP / Solubility
WLOGP
-2.74
MLOGP
-2.42
XLogP3
-2.74
Consensus LogP
-2.63
Log S (ESOL)
0.73
Class (ESOL)
Highly soluble
Log S (Ali)
1.35
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.65
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)
-5.45
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
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