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CAS 1373881-94-7 Boronic acid, B-[3-bromo-5-(1,1-dimethylethyl)phenyl]- molecular structure lightbox
CAS RN: 1373881-94-7

Boronic acid, B-[3-bromo-5-(1,1-dimethylethyl)phenyl]-

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251218 1g In stock Inquiry
Batchno.20250224 250mg In stock Inquiry
Batchno.20260228 25g In stock Inquiry
Batchno.20251211 5g In stock Inquiry
  • Product code: SSC-046922
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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 1373881-94-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

1373881-94-7 / (3-bromo-5-tert-butylphenyl)boronic acid

Standard CAS: 1373881-94-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1373881-94-7
Multi CAS
No
Molecular Formula
C10H14BBrO2
Molecular Weight
256.930000
Exact Mass
256.027020
SMILES
B(C1=CC(=CC(=C1)Br)C(C)(C)C)(O)O
InChI
InChI=1S/C10H14BBrO2/c1-10(2,3)7-4-8(11(13)14)6-9(12)5-7/h4-6,13-14H,1-3H3
InChIKey
IYYXDZHRVBGUAG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
62.67
TPSA
40.46

LogP / Solubility

WLOGP
1.43
MLOGP
1.26
XLogP3
1.43
Consensus LogP
1.37
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
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)
-3.27

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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