CAS RN: 956128-05-5
N-Phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
- Product code: SSC-211109
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 |
956128-05-5 / N-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
Basic Information
CAS
956128-05-5
Multi CAS
Yes
Molecular Formula
BC16H20N3O2
Molecular Weight
297.200000
Exact Mass
297.164857
InChI
InChI=1S/C16H20BN3O2/c1-15(2)16(3,4)22-17(21-15)12-10-18-14(19-11-12)20-13-8-6-5-7-9-13/h5-11H,1-4H3,(H,18,19,20)
InChIKey
YKACPQCEDUAEEH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
87.47
TPSA
56.27
LogP / Solubility
WLOGP
2.52
MLOGP
2.23
XLogP3
2.52
Consensus LogP
2.42
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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![CAS 956139-18-7 N,N-Dimethylphosphoramidochloridic acid [(2S,6R)-6-[6-(benzoylamino)-9H-purin-9-yl]-4-(triphenylmethyl)-2-morpholinyl]methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/956139-18-7.gif)
