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CAS 1189373-19-0 3-(prop-1-ynyl)phenylboronic acid molecular structure lightbox
CAS RN: 1189373-19-0

3-(prop-1-ynyl)phenylboronic acid

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Batchno.20260211 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1189373-19-0
  • Purity/Analytical Methods: >99.0%
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1189373-19-0 / (3-prop-1-ynylphenyl)boronic acid

[3-(prop-1-yn-1-yl)phenyl]boronic acid | (3-(Prop-1-yn-1-yl)phenyl)boronic acid | RefChem:399721

Standard CAS: 1189373-19-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1189373-19-0
Multi CAS
No
Molecular Formula
C9H9BO2
Molecular Weight
159.980000
Exact Mass
160.069560
SMILES
B(C1=CC(=CC=C1)C#CC)(O)O
InChI
InChI=1S/C9H9BO2/c1-2-4-8-5-3-6-9(7-8)10(11)12/h3,5-7,11-12H,1H3
InChIKey
IYTRBBPLPNGLBT-UHFFFAOYSA-N
Synonyms
[3-(prop-1-yn-1-yl)phenyl]boronic acid (3-(Prop-1-yn-1-yl)phenyl)boronic acid RefChem:399721 827-744-6 3-(Prop-1-ynyl)phenylboronic acid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.82
TPSA
40.46

LogP / Solubility

WLOGP
-0.26
MLOGP
-0.24
XLogP3
-0.26
Consensus LogP
-0.25
Log S (ESOL)
-0.97
Class (ESOL)
Very soluble
Log S (Ali)
-0.68
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.6
Class (SILICOS-IT)
Very 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)
-3.88

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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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