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CAS 1072952-10-3 3-AMINO-4,5-DIFLUOROPHENYLBORONIC ACID molecular structure lightbox
CAS RN: 1072952-10-3

3-AMINO-4,5-DIFLUOROPHENYLBORONIC ACID

  • Product code: SSC-008818
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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 1072952-10-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1072952-10-3 / (3-amino-4,5-difluorophenyl)boronic acid

3-AMINO-4,5-DIFLUOROPHENYLBORONIC ACID | (3-amino-4,5-difluorophenyl)boronic acid | MFCD03095250

Standard CAS: 1072952-10-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072952-10-3
Multi CAS
No
Molecular Formula
C6H6BF2NO2
Molecular Weight
172.930000
Exact Mass
173.045965
SMILES
B(C1=CC(=C(C(=C1)F)F)N)(O)O
InChI
InChI=1S/C6H6BF2NO2/c8-4-1-3(7(11)12)2-5(10)6(4)9/h1-2,11-12H,10H2
InChIKey
KPRHAVKMMVFSJB-UHFFFAOYSA-N
Synonyms
3-AMINO-4,5-DIFLUOROPHENYLBORONIC ACID (3-amino-4,5-difluorophenyl)boronic acid MFCD03095250 3-AMINO-4,5-DIFLUOROPHENYLBORONICACID SCHEMBL9939130

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
40.6
TPSA
66.48

LogP / Solubility

WLOGP
-0.77
MLOGP
-0.68
XLogP3
-0.77
Consensus LogP
-0.74
Log S (ESOL)
-0.73
Class (ESOL)
Very soluble
Log S (Ali)
-0.42
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.26
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)
-4.32

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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