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CAS 1218791-46-8 N-Isopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine molecular structure lightbox
CAS RN: 1218791-46-8

N-Isopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

  • Product code: SSC-024687
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1218791-46-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1218791-46-8 / N-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

Standard CAS: 1218791-46-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1218791-46-8
Multi CAS
No
Molecular Formula
C13H22BN3O2
Molecular Weight
263.150000
Exact Mass
263.180507
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(N=C2)NC(C)C
InChI
InChI=1S/C13H22BN3O2/c1-9(2)17-11-15-7-10(8-16-11)14-18-12(3,4)13(5,6)19-14/h7-9H,1-6H3,(H,15,16,17)
InChIKey
QBHVLILXYSZCIG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
76.51
TPSA
56.27

LogP / Solubility

WLOGP
1.6
MLOGP
1.41
XLogP3
1.6
Consensus LogP
1.54
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19

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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