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CAS 1021306-45-5 2-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-one molecular structure lightbox
CAS RN: 1021306-45-5

2-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-one

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Batchno.20260228 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1021306-45-5
  • Purity/Analytical Methods: >99.0%
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1021306-45-5 / 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-one

2-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-fluoren-9-one | 2-(4,4,5,5-Tetramethyl-(1,3,2)dioxaborolan-2-yl)-fluoren-9-one | RefChem:455955

Standard CAS: 1021306-45-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1021306-45-5
Multi CAS
No
Molecular Formula
C19H19BO3
Molecular Weight
306.200000
Exact Mass
306.142725
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C4=CC=CC=C4C3=O
InChI
InChI=1S/C19H19BO3/c1-18(2)19(3,4)23-20(22-18)12-9-10-14-13-7-5-6-8-15(13)17(21)16(14)11-12/h5-11H,1-4H3
InChIKey
RPEULEQBKDIQDZ-UHFFFAOYSA-N
Synonyms
2-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-fluoren-9-one 2-(4,4,5,5-Tetramethyl-(1,3,2)dioxaborolan-2-yl)-fluoren-9-one RefChem:455955 806-668-7 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-one

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
91.03
TPSA
35.53

LogP / Solubility

WLOGP
3.2
MLOGP
2.83
XLogP3
3.2
Consensus LogP
3.08
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32

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
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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