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CAS 1104637-37-7 Cyclobutylboronic acid MIDA ester molecular structure lightbox
CAS RN: 1104637-37-7

Cyclobutylboronic acid MIDA ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260626 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1104637-37-7
  • Purity/Analytical Methods: >99.0%
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1104637-37-7 / 2-cyclobutyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

Cyclobutylboronic acid MIDA ester | 2-Cyclobutyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione | SCHEMBL22734294

Standard CAS: 1104637-37-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1104637-37-7
Multi CAS
Yes
Molecular Formula
C9H14BNO4
Molecular Weight
211.030000
Exact Mass
211.101588
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2CCC2
InChI
InChI=1S/C9H14BNO4/c1-11-5-8(12)14-10(7-3-2-4-7)15-9(13)6-11/h7H,2-6H2,1H3
InChIKey
FRGMPYGRMJGPAV-UHFFFAOYSA-N
Synonyms
Cyclobutylboronic acid MIDA ester 2-Cyclobutyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione SCHEMBL22734294 DTXSID70746387 Cyclobutylboronic acid MIDA ester, 97%

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.78
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
53.04
TPSA
55.84

LogP / Solubility

WLOGP
0.06
MLOGP
0.05
XLogP3
0.06
Consensus LogP
0.06
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.2
Class (SILICOS-IT)
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)
-3.96

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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