CAS RN: 1678534-30-9
(1-cyclopropyl-1H-pyrazol-4-yl)boronic acid
- Product code: SSC-073208
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: 1g, 0.1g, 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 3
- 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.
1678534-30-9 / (1-cyclopropylpyrazol-4-yl)boronic acid
Basic Information
CAS
1678534-30-9
Multi CAS
No
Molecular Formula
C6H9BN2O2
Molecular Weight
151.960000
Exact Mass
152.075708
SMILES
B(C1=CN(N=C1)C2CC2)(O)O
InChI
InChI=1S/C6H9BN2O2/c10-7(11)5-3-8-9(4-5)6-1-2-6/h3-4,6,10-11H,1-2H2
InChIKey
HACQYPYUKMKUPY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
40.32
TPSA
58.28
LogP / Solubility
WLOGP
-1.1
MLOGP
-0.98
XLogP3
-1.1
Consensus LogP
-1.06
Log S (ESOL)
-0.29
Class (ESOL)
Very soluble
Log S (Ali)
-0.01
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.03
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)
-4.43
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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