CAS RN: 1218789-34-4
2-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-ylamino)ethanol
- Product code: SSC-024641
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 | Beijing | Inquiry |
1218789-34-4 / 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]ethanol
Basic Information
CAS
1218789-34-4
Multi CAS
No
Molecular Formula
C12H20BN3O3
Molecular Weight
265.120000
Exact Mass
265.159772
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(N=C2)NCCO
InChI
InChI=1S/C12H20BN3O3/c1-11(2)12(3,4)19-13(18-11)9-7-15-10(16-8-9)14-5-6-17/h7-8,17H,5-6H2,1-4H3,(H,14,15,16)
InChIKey
QUEIXBFMJFCEAV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
73.32
TPSA
76.5
LogP / Solubility
WLOGP
0.18
MLOGP
0.17
XLogP3
0.18
Consensus LogP
0.18
Log S (ESOL)
-1.57
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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