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CAS 1430563-79-3 5-bromo-4,4-dimethyl-3,4-dihydroisoquinoline-1(2H)-one molecular structure lightbox
CAS RN: 1430563-79-3

5-bromo-4,4-dimethyl-3,4-dihydroisoquinoline-1(2H)-one

  • Product code: SSC-054386
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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 1430563-79-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1430563-79-3 / 5-bromo-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

Standard CAS: 1430563-79-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1430563-79-3
Multi CAS
No
Molecular Formula
C11H12BrNO
Molecular Weight
254.120000
Exact Mass
253.010230
SMILES
CC1(CNC(=O)C2=C1C(=CC=C2)Br)C
InChI
InChI=1S/C11H12BrNO/c1-11(2)6-13-10(14)7-4-3-5-8(12)9(7)11/h3-5H,6H2,1-2H3,(H,13,14)
InChIKey
MMDKNWXSKRWBTR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
1
H-bond donors
1
Molar refractivity
59.5
TPSA
29.1

LogP / Solubility

WLOGP
2.47
MLOGP
2.18
XLogP3
2.8
Consensus LogP
2.48
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly 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)
-2.52

Drug-likeness / Medicinal Chemistry

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

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