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CAS 1072952-25-0 2-FLUORO-5-HYDROXYMETHYLPHENYLBORONIC ACID molecular structure lightbox
CAS RN: 1072952-25-0

2-FLUORO-5-HYDROXYMETHYLPHENYLBORONIC ACID

  • Product code: SSC-008821
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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: ≥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 1072952-25-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1072952-25-0 / [2-fluoro-5-(hydroxymethyl)phenyl]boronic acid

2-Fluoro-5-(hydroxymethyl)benzeneboronic acid | RefChem:472440 | 640-528-4

Standard CAS: 1072952-25-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1072952-25-0
Multi CAS
Yes
Molecular Formula
C7H8BFO3
Molecular Weight
169.950000
Exact Mass
170.055052
SMILES
B(C1=C(C=CC(=C1)CO)F)(O)O
InChI
InChI=1S/C7H8BFO3/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3,10-12H,4H2
InChIKey
CMJGYVJNQJJJOZ-UHFFFAOYSA-N
Synonyms
2-Fluoro-5-(hydroxymethyl)benzeneboronic acid RefChem:472440 640-528-4 2-Fluoro-5-hydroxymethylphenylboronic acid (2-Fluoro-5-(hydroxymethyl)phenyl)boronic acid

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
42.15
TPSA
60.69

LogP / Solubility

WLOGP
-1
MLOGP
-0.89
XLogP3
-1
Consensus LogP
-0.96
Log S (ESOL)
-0.5
Class (ESOL)
Very soluble
Log S (Ali)
-0.23
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.17
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.47

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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