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CAS 1334173-89-5 4-((diMethylaMino)Methyl)-3-fluorophenylboronic acid molecular structure lightbox
CAS RN: 1334173-89-5

4-((diMethylaMino)Methyl)-3-fluorophenylboronic acid

  • Product code: SSC-040136
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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 1334173-89-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

1334173-89-5 / [4-[(dimethylamino)methyl]-3-fluorophenyl]boronic acid

Standard CAS: 1334173-89-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1334173-89-5
Multi CAS
No
Molecular Formula
C9H13BFNO2
Molecular Weight
197.020000
Exact Mass
197.102337
SMILES
B(C1=CC(=C(C=C1)CN(C)C)F)(O)O
InChI
InChI=1S/C9H13BFNO2/c1-12(2)6-7-3-4-8(10(13)14)5-9(7)11/h3-5,13-14H,6H2,1-2H3
InChIKey
BZGKUSJVFIQRST-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
53.62
TPSA
43.7

LogP / Solubility

WLOGP
-0.43
MLOGP
-0.38
XLogP3
-0.43
Consensus LogP
-0.41
Log S (ESOL)
-0.91
Class (ESOL)
Very soluble
Log S (Ali)
-0.86
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.94
Class (SILICOS-IT)
Very 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)
-4.23

Drug-likeness / Medicinal Chemistry

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

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