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CAS 1005771-03-8 2-[3-(9,9-Dimethyl-9H-fluoren-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 1005771-03-8

2-[3-(9,9-Dimethyl-9H-fluoren-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250619 1g In stock Shanghai, Shenzhen Inquiry
Batchno.20260403 250mg In stock Tianjin Inquiry
Batchno.20250325 5g In stock Shenzhen, Tianjin Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260626 100mg / 250mg / 1g / 5g / 25g / 100g Confirm by inquiry Shanghai Inquiry
  • Product code: ICTD5800
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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1005771-03-8 / 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-(9,9-Dimethyl-9H-fluoren-2-yl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | 2-[3-(9,9-Dimethyl-9H-fluoren-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | RefChem:454921

Standard CAS: 1005771-03-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1005771-03-8
Multi CAS
No
Molecular Formula
C27H29BO2
Molecular Weight
396.300000
Exact Mass
396.226060
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C3=CC4=C(C=C3)C5=CC=CC=C5C4(C)C
InChI
InChI=1S/C27H29BO2/c1-25(2)23-13-8-7-12-21(23)22-15-14-19(17-24(22)25)18-10-9-11-20(16-18)28-29-26(3,4)27(5,6)30-28/h7-17H,1-6H3
InChIKey
YCPMOYROGGGGDR-UHFFFAOYSA-N
Synonyms
2-(3-(9,9-Dimethyl-9H-fluoren-2-yl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane 2-[3-(9,9-Dimethyl-9H-fluoren-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane RefChem:454921 822-183-3 MFCD32670104

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
125.16
TPSA
18.46

LogP / Solubility

WLOGP
5.96
MLOGP
5.27
XLogP3
5.96
Consensus LogP
5.73
Log S (ESOL)
-6.36
Class (ESOL)
Insoluble
Log S (Ali)
-7.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.42
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.91

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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