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CAS 1951411-46-3 2,4-Dimethyl-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyrimidine molecular structure lightbox
CAS RN: 1951411-46-3

2,4-Dimethyl-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyrimidine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250805 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1951411-46-3
  • Purity/Analytical Methods: >99.0%
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1951411-46-3 / 2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

Standard CAS: 1951411-46-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1951411-46-3
Multi CAS
No
Molecular Formula
C12H19BN2O2
Molecular Weight
234.100000
Exact Mass
234.153958
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(N=C2C)C
InChI
InChI=1S/C12H19BN2O2/c1-8-10(7-14-9(2)15-8)13-16-11(3,4)12(5,6)17-13/h7H,1-6H3
InChIKey
JFMTXZKAWSJUFL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
67.22
TPSA
44.24

LogP / Solubility

WLOGP
1.39
MLOGP
1.23
XLogP3
1.39
Consensus LogP
1.34
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
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)
-3.16

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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