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CAS 1844851-21-3 7-bromo-5,8-dichloro-3,4-dihydro-2-[[4-methoxy-6-methyl-2-(phenylmethoxy)-3-pyridinyl]methyl]-1(2H)-Isoquinolinone molecular structure lightbox
CAS RN: 1844851-21-3

7-bromo-5,8-dichloro-3,4-dihydro-2-[[4-methoxy-6-methyl-2-(phenylmethoxy)-3-pyridinyl]methyl]-1(2H)-Isoquinolinone

  • Product code: SSC-085292
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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 1844851-21-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1844851-21-3 / 7-bromo-5,8-dichloro-2-[(4-methoxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one

Standard CAS: 1844851-21-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1844851-21-3
Multi CAS
No
Molecular Formula
C24H21BrCl2N2O3
Molecular Weight
536.200000
Exact Mass
534.011260
SMILES
CC1=CC(=C(C(=N1)OCC2=CC=CC=C2)CN3CCC4=C(C3=O)C(=C(C=C4Cl)Br)Cl)OC
InChI
InChI=1S/C24H21BrCl2N2O3/c1-14-10-20(31-2)17(23(28-14)32-13-15-6-4-3-5-7-15)12-29-9-8-16-19(26)11-18(25)22(27)21(16)24(29)30/h3-7,10-11H,8-9,12-13H2,1-2H3
InChIKey
DWWIRJUBYWYGQA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
128.91
TPSA
51.66

LogP / Solubility

WLOGP
6.25
MLOGP
5.54
XLogP3
6
Consensus LogP
5.93
Log S (ESOL)
-7.12
Class (ESOL)
Insoluble
Log S (Ali)
-8.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.05
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.56

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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