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CAS 1655495-97-8 (2-METHYL-1-OXO-1,2-DIHYDROISOQUINOLIN-5-YL)BORONIC ACID PINACOL ESTER molecular structure lightbox
CAS RN: 1655495-97-8

(2-METHYL-1-OXO-1,2-DIHYDROISOQUINOLIN-5-YL)BORONIC ACID PINACOL ESTER

  • Product code: SSC-072306
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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: 0.1g, 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 1655495-97-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1655495-97-8 / 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one

Standard CAS: 1655495-97-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1655495-97-8
Multi CAS
No
Molecular Formula
C16H20BNO3
Molecular Weight
285.100000
Exact Mass
285.153624
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C3C=CN(C(=O)C3=CC=C2)C
InChI
InChI=1S/C16H20BNO3/c1-15(2)16(3,4)21-17(20-15)13-8-6-7-12-11(13)9-10-18(5)14(12)19/h6-10H,1-5H3
InChIKey
FLXNCTDIVQBIGG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
84.91
TPSA
40.46

LogP / Solubility

WLOGP
1.84
MLOGP
1.63
XLogP3
1.84
Consensus LogP
1.77
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly 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)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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