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CAS 1313399-69-7 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1(2H)-one molecular structure lightbox
CAS RN: 1313399-69-7

2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1(2H)-one

  • Product code: SSC-038140
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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: 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 1313399-69-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1313399-69-7 / 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one

Standard CAS: 1313399-69-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1313399-69-7
Multi CAS
No
Molecular Formula
C16H22BNO3
Molecular Weight
287.200000
Exact Mass
287.169274
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(CCN(C3=O)C)C=C2
InChI
InChI=1S/C16H22BNO3/c1-15(2)16(3,4)21-17(20-15)12-7-6-11-8-9-18(5)14(19)13(11)10-12/h6-7,10H,8-9H2,1-5H3
InChIKey
IXDPKMFBKRCQQE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
82.82
TPSA
38.77

LogP / Solubility

WLOGP
1.61
MLOGP
1.43
XLogP3
1.61
Consensus LogP
1.55
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.33

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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