CAS RN: 955374-13-7
(2-Pyrrolidin-1-ylpyrimidin-5-yl)boronic acid
- Product code: SSC-210984
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
955374-13-7 / (2-pyrrolidin-1-ylpyrimidin-5-yl)boronic acid
Basic Information
CAS
955374-13-7
Multi CAS
No
Molecular Formula
BC8H12N3O2
Molecular Weight
193.010000
Exact Mass
193.102257
InChI
InChI=1S/C8H12BN3O2/c13-9(14)7-5-10-8(11-6-7)12-3-1-2-4-12/h5-6,13-14H,1-4H2
InChIKey
SNAOVFKQOOJCHK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
53.3
TPSA
69.48
LogP / Solubility
WLOGP
-1.24
MLOGP
-1.1
XLogP3
-1.24
Consensus LogP
-1.19
Log S (ESOL)
-0.44
Class (ESOL)
Very soluble
Log S (Ali)
-0.24
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.12
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)
-4.78
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
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