[email protected]
CAS 1029716-94-6 3,5-Difluoro-4-carboxyphenylboronic acid molecular structure lightbox
CAS RN: 1029716-94-6

3,5-Difluoro-4-carboxyphenylboronic acid

  • Product code: SSC-004335
GET A QUOTE
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
Request Bulk Quote

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 1029716-94-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1029716-94-6 / 4-borono-2,6-difluorobenzoic acid

4-Borono-2,6-difluorobenzoic acid | 3,5-Difluoro-4-carboxyphenylboronic acid | MFCD13181636

Standard CAS: 1029716-94-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1029716-94-6
Multi CAS
No
Molecular Formula
C7H5BF2O4
Molecular Weight
201.920000
Exact Mass
202.024895
SMILES
B(C1=CC(=C(C(=C1)F)C(=O)O)F)(O)O
InChI
InChI=1S/C7H5BF2O4/c9-4-1-3(8(13)14)2-5(10)6(4)7(11)12/h1-2,13-14H,(H,11,12)
InChIKey
AWIXNRNZROUJQB-UHFFFAOYSA-N
Synonyms
4-Borono-2,6-difluorobenzoic acid 3,5-Difluoro-4-carboxyphenylboronic acid MFCD13181636 4-BORONO-2,6-DIFLUORO-BENZOIC ACID 4-(DIHYDROXYBORANYL)-2,6-DIFLUOROBENZOIC ACID

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
43.14
TPSA
77.76

LogP / Solubility

WLOGP
-0.66
MLOGP
-0.58
XLogP3
-0.66
Consensus LogP
-0.63
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-0.74
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.67
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)
-4.42

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us