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CAS 1701449-89-9 2-(3,4-Dichloro-5-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 1701449-89-9

2-(3,4-Dichloro-5-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250924 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1701449-89-9
  • Purity/Analytical Methods: >99.0%
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1701449-89-9 / 2-(3,4-dichloro-5-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 1701449-89-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1701449-89-9
Multi CAS
No
Molecular Formula
C13H17BCl2O3
Molecular Weight
303.000000
Exact Mass
302.064780
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C(=C2)Cl)Cl)OC
InChI
InChI=1S/C13H17BCl2O3/c1-12(2)13(3,4)19-14(18-12)8-6-9(15)11(16)10(7-8)17-5/h6-7H,1-5H3
InChIKey
QKXFMIKCTOWEJG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
78.73
TPSA
27.69

LogP / Solubility

WLOGP
3.3
MLOGP
2.92
XLogP3
3.3
Consensus LogP
3.17
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22

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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