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CAS 1360950-40-8 2-(5-Borono-2-pyrimidinyl)imidodicarbonic acid 1,3-bis(tert-butyl) ester molecular structure lightbox
CAS RN: 1360950-40-8

2-(5-Borono-2-pyrimidinyl)imidodicarbonic acid 1,3-bis(tert-butyl) ester

  • Product code: SSC-044890
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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 1360950-40-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1360950-40-8 / [2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid

Standard CAS: 1360950-40-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1360950-40-8
Multi CAS
No
Molecular Formula
C14H22BN3O6
Molecular Weight
339.150000
Exact Mass
339.160166
SMILES
B(C1=CN=C(N=C1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(O)O
InChI
InChI=1S/C14H22BN3O6/c1-13(2,3)23-11(19)18(12(20)24-14(4,5)6)10-16-7-9(8-17-10)15(21)22/h7-8,21-22H,1-6H3
InChIKey
YFKDVHNYIKJGIX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
2
Molar refractivity
86.8
TPSA
122.08

LogP / Solubility

WLOGP
0.83
MLOGP
0.75
XLogP3
0.83
Consensus LogP
0.8
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-4.2

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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