CAS RN: 1088496-42-7
6-(2-HYDROXYPROPAN-2-YL)PYRIDIN-3-YLBORONIC ACID
- Product code: SSC-010075
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1088496-42-7 / [6-(2-hydroxypropan-2-yl)-3-pyridinyl]boronic acid
(6-(2-Hydroxypropan-2-yl)pyridin-3-yl)boronic acid | 6-(2-Hydroxypropan-2-yl)pyridin-3-ylboronic acid | [6-(2-Hydroxypropan-2-yl)pyridin-3-yl]boronic acid
Basic Information
CAS
1088496-42-7
Multi CAS
Yes
Molecular Formula
C8H12BNO3
Molecular Weight
181.000000
Exact Mass
181.091023
SMILES
B(C1=CN=C(C=C1)C(C)(C)O)(O)O
InChI
InChI=1S/C8H12BNO3/c1-8(2,11)7-4-3-6(5-10-7)9(12)13/h3-5,11-13H,1-2H3
InChIKey
HQNCOBIVRYULKH-UHFFFAOYSA-N
Synonyms
(6-(2-Hydroxypropan-2-yl)pyridin-3-yl)boronic acid
6-(2-Hydroxypropan-2-yl)pyridin-3-ylboronic acid
[6-(2-Hydroxypropan-2-yl)pyridin-3-yl]boronic acid
MFCD09992916
6-(2-HYDROXYPROPAN-2-YL)PYRIDINE-3-BORONIC ACID
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
49.31
TPSA
73.58
LogP / Solubility
WLOGP
-1.01
MLOGP
-0.89
XLogP3
-1.01
Consensus LogP
-0.97
Log S (ESOL)
-0.53
Class (ESOL)
Very soluble
Log S (Ali)
-0.31
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.24
Class (SILICOS-IT)
Very 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)
-4.54
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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