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CAS 1198396-40-5 11,11-Dimethyl-11H-benzo[b]fluoren-2-yl)boronic acid molecular structure lightbox
CAS RN: 1198396-40-5

11,11-Dimethyl-11H-benzo[b]fluoren-2-yl)boronic acid

  • Product code: SSC-020625
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1198396-40-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1198396-40-5 / (11,11-dimethylbenzo[b]fluoren-2-yl)boronic acid

(11,11-Dimethyl-11H-benzo[b]fluoren-2-yl)boronicacid | 11,11-Dimethyl-11H-benzo[b]fluorene-2-boronic Acid | SCHEMBL15868873

Standard CAS: 1198396-40-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1198396-40-5
Multi CAS
No
Molecular Formula
C19H17BO2
Molecular Weight
288.100000
Exact Mass
288.132160
SMILES
B(C1=CC2=C(C=C1)C3=CC4=CC=CC=C4C=C3C2(C)C)(O)O
InChI
InChI=1S/C19H17BO2/c1-19(2)17-10-13-6-4-3-5-12(13)9-16(17)15-8-7-14(20(21)22)11-18(15)19/h3-11,21-22H,1-2H3
InChIKey
MCYFSUJDBJTNLR-UHFFFAOYSA-N
Synonyms
(11,11-Dimethyl-11H-benzo[b]fluoren-2-yl)boronicacid 11,11-Dimethyl-11H-benzo[b]fluorene-2-boronic Acid SCHEMBL15868873 SCHEMBL31338573 (11,11-Dimethyl-11H-benzo[b]fluoren-2-yl)boronic acid

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.16
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
91.34
TPSA
40.46

LogP / Solubility

WLOGP
2.83
MLOGP
2.5
XLogP3
2.83
Consensus LogP
2.72
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47

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

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