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CAS RN: 883231-25-2
[2-[(tert-Butoxycarbonyl)amino]pyrimidin-5-yl]boronic acid
- Product code: SSC-198897
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
883231-25-2 / [2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]boronic acid
Basic Information
CAS
883231-25-2
Multi CAS
No
Molecular Formula
BC9H14N3O4
Molecular Weight
239.040000
Exact Mass
239.107736
InChI
InChI=1S/C9H14BN3O4/c1-9(2,3)17-8(14)13-7-11-4-6(5-12-7)10(15)16/h4-5,15-16H,1-3H3,(H,11,12,13,14)
InChIKey
IOLSSXXMDVLBHF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
3
Molar refractivity
61.71
TPSA
104.57
LogP / Solubility
WLOGP
-0.5
MLOGP
-0.43
XLogP3
-0.5
Consensus LogP
-0.48
Log S (ESOL)
-1.14
Class (ESOL)
Soluble
Log S (Ali)
-1.16
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.04
Class (SILICOS-IT)
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)
-4.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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