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CAS 1257641-06-7 2-(4-Fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione molecular structure lightbox
CAS RN: 1257641-06-7

2-(4-Fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

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  • Product code: starshine_CAS1257641-06-7
  • Purity/Analytical Methods: >99.0%
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1257641-06-7 / 2-(4-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

Standard CAS: 1257641-06-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1257641-06-7
Multi CAS
No
Molecular Formula
C11H11BFNO4
Molecular Weight
251.020000
Exact Mass
251.076516
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=CC=C(C=C2)F
InChI
InChI=1S/C11H11BFNO4/c1-14-6-10(15)17-12(18-11(16)7-14)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3
InChIKey
VRWBUFHGNOFGKX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
61.47
TPSA
55.84

LogP / Solubility

WLOGP
-0.45
MLOGP
-0.39
XLogP3
-0.45
Consensus LogP
-0.43
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.04
Class (SILICOS-IT)
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)
-4.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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