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CAS 1217501-07-9 4-(cyclopropylsulfonyl)phenylboronic acid molecular structure lightbox
CAS RN: 1217501-07-9

4-(cyclopropylsulfonyl)phenylboronic acid

  • Product code: SSC-024420
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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: ＞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 1217501-07-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1217501-07-9 / (4-cyclopropylsulfonylphenyl)boronic acid

Standard CAS: 1217501-07-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217501-07-9
Multi CAS
No
Molecular Formula
C9H11BO4S
Molecular Weight
226.060000
Exact Mass
226.047110
SMILES
B(C1=CC=C(C=C1)S(=O)(=O)C2CC2)(O)O
InChI
InChI=1S/C9H11BO4S/c11-10(12)7-1-3-8(4-2-7)15(13,14)9-5-6-9/h1-4,9,11-12H,5-6H2
InChIKey
PSSBXFAHOTXNHV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
56.48
TPSA
74.6

LogP / Solubility

WLOGP
-0.7
MLOGP
-0.61
XLogP3
-0.7
Consensus LogP
-0.67
Log S (ESOL)
-0.9
Class (ESOL)
Very soluble
Log S (Ali)
-0.91
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.91
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)
-4.59

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

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