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CAS 1637301-55-3 methyl4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate molecular structure lightbox
CAS RN: 1637301-55-3

methyl4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250911 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1637301-55-3
  • Purity/Analytical Methods: >99.0%
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1637301-55-3 / methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate

Standard CAS: 1637301-55-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1637301-55-3
Multi CAS
No
Molecular Formula
C13H19BO4S
Molecular Weight
282.200000
Exact Mass
282.109710
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C(=CS2)C(=O)OC)C
InChI
InChI=1S/C13H19BO4S/c1-8-9(11(15)16-6)7-19-10(8)14-17-12(2,3)13(4,5)18-14/h7H,1-6H3
InChIKey
XCCDOHKTQIGIQF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
76.11
TPSA
44.76

LogP / Solubility

WLOGP
2.14
MLOGP
1.9
XLogP3
2.14
Consensus LogP
2.06
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-2.92

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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