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CAS 1396777-58-4 6-Bromo-4,4-dimethyl-3,4-dihydroisoquinolin-1(2H)-one molecular structure lightbox
CAS RN: 1396777-58-4

6-Bromo-4,4-dimethyl-3,4-dihydroisoquinolin-1(2H)-one

  • Product code: SSC-050264
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1396777-58-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Beijing Inquiry
5g ≥95% 5 In Stock Shanghai Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1396777-58-4 / 6-bromo-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

Standard CAS: 1396777-58-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1396777-58-4
Multi CAS
No
Molecular Formula
C11H12BrNO
Molecular Weight
254.120000
Exact Mass
253.010230
SMILES
CC1(CNC(=O)C2=C1C=C(C=C2)Br)C
InChI
InChI=1S/C11H12BrNO/c1-11(2)6-13-10(14)8-4-3-7(12)5-9(8)11/h3-5H,6H2,1-2H3,(H,13,14)
InChIKey
GZDRZVDTUXFZEY-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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