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CAS 1104637-65-1 2-(Benzofuran-2-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione, 2-Benzofuranboronic acid MIDA ester molecular structure lightbox
CAS RN: 1104637-65-1

2-(Benzofuran-2-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione, 2-Benzofuranboronic acid MIDA ester

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251008 1g In stock Tianjin, Chengdu Inquiry
Batchno.20250913 250mg In stock Tianjin, Chengdu Inquiry
Batchno.20250503 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS1104637-65-1
  • Purity/Analytical Methods: >99.0%
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1104637-65-1 / 2-(1-benzofuran-2-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

2-(1-Benzofuran-2-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione | DTXSID50746284 | RefChem:249703

Standard CAS: 1104637-65-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1104637-65-1
Multi CAS
Yes
Molecular Formula
C13H12BNO5
Molecular Weight
273.050000
Exact Mass
273.080853
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=CC3=CC=CC=C3O2
InChI
InChI=1S/C13H12BNO5/c1-15-7-12(16)19-14(20-13(17)8-15)11-6-9-4-2-3-5-10(9)18-11/h2-6H,7-8H2,1H3
InChIKey
ASPDKYQZQMDSKZ-UHFFFAOYSA-N
Synonyms
2-(1-Benzofuran-2-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione DTXSID50746284 RefChem:249703 DTXCID30697028 2-Benzofuranylboronic acid MIDA ester

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.23
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
71.28
TPSA
68.98

LogP / Solubility

WLOGP
0.16
MLOGP
0.15
XLogP3
0.16
Consensus LogP
0.16
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
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)
-4.27

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
1.5

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