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CAS 2580027-30-9 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine molecular structure lightbox
CAS RN: 2580027-30-9

2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

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Batchno.20250601 100mg / 250mg Out of stock 5-7 business days Inquiry
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2580027-30-9 / 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine | MFCD16995995 | SCHEMBL28496195

Standard CAS: 2580027-30-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2580027-30-9
Multi CAS
No
Molecular Formula
BC13H17N2O2
Molecular Weight
244.100000
Exact Mass
244.138308
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(N2)N=CC=C3
InChI
InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)10-8-9-6-5-7-15-11(9)16-10/h5-8H,1-4H3,(H,15,16)
InChIKey
YAINQGNXRPAAGP-UHFFFAOYSA-N
Synonyms
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine MFCD16995995 SCHEMBL28496195 SCHEMBL30259416 MB19608

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.81
TPSA
47.14

LogP / Solubility

WLOGP
1.86
MLOGP
1.64
XLogP3
1.86
Consensus LogP
1.79
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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