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CAS 1193104-83-4 9,9-Di(p-tolyl)fluorene-2-boronic Acid (contains varying amounts of Anhydride) molecular structure lightbox
CAS RN: 1193104-83-4

9,9-Di(p-tolyl)fluorene-2-boronic Acid (contains varying amounts of Anhydride)

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  • Product code: ICTD4642
  • Purity/Analytical Methods: >98.0%(HPLC)
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1193104-83-4 / [9,9-bis(4-methylphenyl)fluoren-2-yl]boronic acid

9,9-Di(p-tolyl)fluorene-2-boronic Acid (contains varying amounts of Anhydride) | RefChem:548977 | 833-596-3

Standard CAS: 1193104-83-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1193104-83-4
Multi CAS
No
Molecular Formula
C27H23BO2
Molecular Weight
390.300000
Exact Mass
390.179110
SMILES
B(C1=CC2=C(C=C1)C3=CC=CC=C3C2(C4=CC=C(C=C4)C)C5=CC=C(C=C5)C)(O)O
InChI
InChI=1S/C27H23BO2/c1-18-7-11-20(12-8-18)27(21-13-9-19(2)10-14-21)25-6-4-3-5-23(25)24-16-15-22(28(29)30)17-26(24)27/h3-17,29-30H,1-2H3
InChIKey
USGCGOMFCOSGCZ-UHFFFAOYSA-N
Synonyms
9,9-Di(p-tolyl)fluorene-2-boronic Acid (contains varying amounts of Anhydride) RefChem:548977 833-596-3 (9,9-Di-p-tolyl-9H-fluoren-2-yl)boronic acid [9,9-bis(4-methylphenyl)fluoren-2-yl]boronic acid

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
24
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
123.05
TPSA
40.46

LogP / Solubility

WLOGP
4.35
MLOGP
3.85
XLogP3
4.35
Consensus LogP
4.18
Log S (ESOL)
-5.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.16
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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