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CAS 1356638-77-1 3-Formyl-2-methoxyphenylboronic acid pinacol ester molecular structure lightbox
CAS RN: 1356638-77-1

3-Formyl-2-methoxyphenylboronic acid pinacol ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250714 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1356638-77-1
  • Purity/Analytical Methods: >99.0%
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1356638-77-1 / 2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

Standard CAS: 1356638-77-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1356638-77-1
Multi CAS
No
Molecular Formula
C14H19BO4
Molecular Weight
262.110000
Exact Mass
262.137639
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C(=CC=C2)C=O)OC
InChI
InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)11-8-6-7-10(9-16)12(11)17-5/h6-9H,1-5H3
InChIKey
SYGGRAHIRANTMJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
74.1
TPSA
44.76

LogP / Solubility

WLOGP
1.81
MLOGP
1.6
XLogP3
1.81
Consensus LogP
1.74
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
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)
-3.04

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

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