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CAS 1186215-34-8 (3-(dimethylamino)-4-fluorophenyl)boronic acid molecular structure lightbox
CAS RN: 1186215-34-8

(3-(dimethylamino)-4-fluorophenyl)boronic acid

  • Product code: SSC-018484
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1186215-34-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Hong Kong Inquiry
0.25g ≥95% 1 In Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1186215-34-8 / [3-(dimethylamino)-4-fluorophenyl]boronic acid

(3-(dimethylamino)-4-fluorophenyl)boronic acid | 3-(DIMETHYLAMINO)-4-FLUOROPHENYLBORONIC ACID | MFCD22573089

Standard CAS: 1186215-34-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1186215-34-8
Multi CAS
No
Molecular Formula
C8H11BFNO2
Molecular Weight
182.990000
Exact Mass
183.086687
SMILES
B(C1=CC(=C(C=C1)F)N(C)C)(O)O
InChI
InChI=1S/C8H11BFNO2/c1-11(2)8-5-6(9(12)13)3-4-7(8)10/h3-5,12-13H,1-2H3
InChIKey
WOWLLSRIXGQMSH-UHFFFAOYSA-N
Synonyms
(3-(dimethylamino)-4-fluorophenyl)boronic acid 3-(DIMETHYLAMINO)-4-FLUOROPHENYLBORONIC ACID MFCD22573089 [3-(dimethylamino)-4-fluorophenyl]boronic acid C8H11BFNO2

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
50.55
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)
-0.75
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.73
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)
-4.14

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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