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CAS 166386-66-9 4-HydroxyMethyl-2-Methylphenylboronic acid molecular structure lightbox
CAS RN: 166386-66-9

4-HydroxyMethyl-2-Methylphenylboronic acid

  • Product code: SSC-072633
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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 166386-66-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

166386-66-9 / [4-(hydroxymethyl)-2-methylphenyl]boronic acid

Standard CAS: 166386-66-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
166386-66-9
Multi CAS
No
Molecular Formula
C8H11BO3
Molecular Weight
165.980000
Exact Mass
166.080124
SMILES
B(C1=C(C=C(C=C1)CO)C)(O)O
InChI
InChI=1S/C8H11BO3/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4,10-12H,5H2,1H3
InChIKey
IYJFMZDMFLQDCO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
46.93
TPSA
60.69

LogP / Solubility

WLOGP
-0.83
MLOGP
-0.74
XLogP3
-0.83
Consensus LogP
-0.8
Log S (ESOL)
-0.58
Class (ESOL)
Very soluble
Log S (Ali)
-0.32
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.29
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)
-4.32

Drug-likeness / Medicinal Chemistry

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

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