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CAS 1335048-35-5 3,5-dichloro-4-hydroxyphenylboronic acid molecular structure lightbox
CAS RN: 1335048-35-5

3,5-dichloro-4-hydroxyphenylboronic acid

  • Product code: SSC-040310
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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 1335048-35-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1335048-35-5 / (3,5-dichloro-4-hydroxyphenyl)boronic acid

Standard CAS: 1335048-35-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1335048-35-5
Multi CAS
No
Molecular Formula
C6H5BCl2O3
Molecular Weight
206.820000
Exact Mass
205.970880
SMILES
B(C1=CC(=C(C(=C1)Cl)O)Cl)(O)O
InChI
InChI=1S/C6H5BCl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10-12H
InChIKey
PLWASSWLQMNNCS-UHFFFAOYSA-N

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
47.95
TPSA
60.69

LogP / Solubility

WLOGP
0.38
MLOGP
0.33
XLogP3
0.38
Consensus LogP
0.36
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
Class (SILICOS-IT)
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)
-3.71

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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