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CAS 937048-76-5 2(1H)-ISOQUINOLINECARBOXYLIC ACID, 3,4-DIHYDRO-7-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-, 1,1-DIMETHYLETHYL ESTER molecular structure lightbox
CAS RN: 937048-76-5

2(1H)-ISOQUINOLINECARBOXYLIC ACID, 3,4-DIHYDRO-7-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-, 1,1-DIMETHYLETHYL ESTER

  • Product code: SSC-208138
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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
  • 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 937048-76-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

937048-76-5 / tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

Standard CAS: 937048-76-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
937048-76-5
Multi CAS
No
Molecular Formula
BC20H30NO4
Molecular Weight
359.300000
Exact Mass
359.226789
InChI
InChI=1S/C20H30BNO4/c1-18(2,3)24-17(23)22-11-10-14-8-9-16(12-15(14)13-22)21-25-19(4,5)20(6,7)26-21/h8-9,12H,10-11,13H2,1-7H3
InChIKey
UPDWDCOAUJYOTG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
102.51
TPSA
48

LogP / Solubility

WLOGP
3.28
MLOGP
2.9
XLogP3
3.28
Consensus LogP
3.15
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.58

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
2.5

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