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CAS 1445993-89-4 6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tosyl-1H-pyrrolo[2,3-c]pyridin-7(6H)-one molecular structure lightbox
CAS RN: 1445993-89-4

6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tosyl-1H-pyrrolo[2,3-c]pyridin-7(6H)-one

  • Product code: SSC-055808
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1445993-89-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1445993-89-4 / 6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one

Standard CAS: 1445993-89-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1445993-89-4
Multi CAS
No
Molecular Formula
C21H25BN2O5S
Molecular Weight
428.300000
Exact Mass
428.157723
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C(=O)C3=C2C=CN3S(=O)(=O)C4=CC=C(C=C4)C)C
InChI
InChI=1S/C21H25BN2O5S/c1-14-7-9-15(10-8-14)30(26,27)24-12-11-16-17(13-23(6)19(25)18(16)24)22-28-20(2,3)21(4,5)29-22/h7-13H,1-6H3
InChIKey
PUQADTQUYBSRPB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
7
Molar refractivity
116.66
TPSA
79.53

LogP / Solubility

WLOGP
2.18
MLOGP
1.95
XLogP3
2.18
Consensus LogP
2.1
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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