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CAS 1820679-54-6 2-isopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine molecular structure lightbox
CAS RN: 1820679-54-6

2-isopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260326 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1820679-54-6
  • Purity/Analytical Methods: >99.0%
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1820679-54-6 / 2-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

Standard CAS: 1820679-54-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1820679-54-6
Multi CAS
No
Molecular Formula
C13H21BN2O2
Molecular Weight
248.130000
Exact Mass
248.169608
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(N=C2)C(C)C
InChI
InChI=1S/C13H21BN2O2/c1-9(2)11-15-7-10(8-16-11)14-17-12(3,4)13(5,6)18-14/h7-9H,1-6H3
InChIKey
BHQPQHXVDKDEKK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
71.84
TPSA
44.24

LogP / Solubility

WLOGP
1.9
MLOGP
1.68
XLogP3
1.9
Consensus LogP
1.83
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89

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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