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CAS 1072951-75-7 2-BROMO-6-FLUORO-3-ISOPROPOXYPHENYLBORONIC ACID molecular structure lightbox
CAS RN: 1072951-75-7

2-BROMO-6-FLUORO-3-ISOPROPOXYPHENYLBORONIC ACID

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250816 1g In stock Inquiry
Batchno.20250812 5g In stock Inquiry
  • Product code: SSC-008811
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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: 5g
  • Available purity: ＞97%
  • 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 1072951-75-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

1072951-75-7 / (2-bromo-6-fluoro-3-propan-2-yloxyphenyl)boronic acid

2-Bromo-6-fluoro-3-isopropoxyphenylboronic acid | (2-Bromo-6-fluoro-3-isopropoxyphenyl)boronic acid | MFCD08276826

Standard CAS: 1072951-75-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072951-75-7
Multi CAS
No
Molecular Formula
C9H11BBrFO3
Molecular Weight
276.900000
Exact Mass
275.996870
SMILES
B(C1=C(C=CC(=C1Br)OC(C)C)F)(O)O
InChI
InChI=1S/C9H11BBrFO3/c1-5(2)15-7-4-3-6(12)8(9(7)11)10(13)14/h3-5,13-14H,1-2H3
InChIKey
UVXVGFZUDLIHKI-UHFFFAOYSA-N
Synonyms
2-Bromo-6-fluoro-3-isopropoxyphenylboronic acid (2-Bromo-6-fluoro-3-isopropoxyphenyl)boronic acid MFCD08276826 (2-bromo-6-fluoro-3-propan-2-yloxyphenyl)boronic acid (2-Bromo-6-fluoro-3-isopropoxy-phenyl)boronic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
59.69
TPSA
49.69

LogP / Solubility

WLOGP
1.06
MLOGP
0.94
XLogP3
1.06
Consensus LogP
1.02
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-3.66

Drug-likeness / Medicinal Chemistry

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

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