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CAS 1356642-60-8 2-Chloro-4-formylphenylboronic acid pinacol ester molecular structure lightbox
CAS RN: 1356642-60-8

2-Chloro-4-formylphenylboronic acid pinacol ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260607 250mg / 1g / 5g / 25g Out of stock 3-5 business days Inquiry
  • Product code: starshine_CAS1356642-60-8
  • Purity/Analytical Methods: >99.0%
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1356642-60-8 / 3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

Standard CAS: 1356642-60-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1356642-60-8
Multi CAS
No
Molecular Formula
C13H16BClO3
Molecular Weight
266.530000
Exact Mass
266.088102
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)C=O)Cl
InChI
InChI=1S/C13H16BClO3/c1-12(2)13(3,4)18-14(17-12)10-6-5-9(8-16)7-11(10)15/h5-8H,1-4H3
InChIKey
UPFNNHCCFWUAEW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
72.56
TPSA
35.53

LogP / Solubility

WLOGP
2.45
MLOGP
2.17
XLogP3
2.45
Consensus LogP
2.36
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly 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)
-2.61

Drug-likeness / Medicinal Chemistry

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