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CAS 109674-45-5 2-Phenyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione molecular structure lightbox
CAS RN: 109674-45-5

2-Phenyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260224 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250915 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250831 25g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260504 5g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: starshine_CAS109674-45-5
  • Purity/Analytical Methods: >99.0%
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109674-45-5 / 6-methyl-2-phenyl-1,3,6,2-dioxazaborocane-4,8-dione

6-Methyl-2-phenyl-1,3,6,2-dioxazaborocane-4,8-dione | DTXSID50544762 | RefChem:308965

Standard CAS: 109674-45-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
109674-45-5
Multi CAS
Yes
Molecular Formula
C11H12BNO4
Molecular Weight
233.030000
Exact Mass
233.085938
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=CC=CC=C2
InChI
InChI=1S/C11H12BNO4/c1-13-7-10(14)16-12(17-11(15)8-13)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKey
AISHCGVNWMRLOM-UHFFFAOYSA-N
Synonyms
6-Methyl-2-phenyl-1,3,6,2-dioxazaborocane-4,8-dione DTXSID50544762 RefChem:308965 DTXCID90495547 2-Phenyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
61.51
TPSA
55.84

LogP / Solubility

WLOGP
-0.59
MLOGP
-0.51
XLogP3
-0.59
Consensus LogP
-0.56
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-1.05
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.81
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.56

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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