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CAS 2121512-87-4 5-chloro-3-(hydroxymethyl)phenylboronic acid molecular structure lightbox
CAS RN: 2121512-87-4

5-chloro-3-(hydroxymethyl)phenylboronic acid

  • Product code: SSC-101336
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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 2121512-87-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

2121512-87-4 / [3-chloro-5-(hydroxymethyl)phenyl]boronic acid

Standard CAS: 2121512-87-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2121512-87-4
Multi CAS
No
Molecular Formula
C7H8BClO3
Molecular Weight
186.400000
Exact Mass
186.025502
SMILES
B(C1=CC(=CC(=C1)Cl)CO)(O)O
InChI
InChI=1S/C7H8BClO3/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-3,10-12H,4H2
InChIKey
GAIOEGMKZDBACM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
47.2
TPSA
60.69

LogP / Solubility

WLOGP
-0.49
MLOGP
-0.43
XLogP3
-0.49
Consensus LogP
-0.47
Log S (ESOL)
-0.93
Class (ESOL)
Very soluble
Log S (Ali)
-0.74
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.71
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)
-4.2

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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