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CAS 72678-12-7 5-BroMo-1-Methylisoquinoline molecular structure lightbox
CAS RN: 72678-12-7

5-BroMo-1-Methylisoquinoline

  • Product code: SSC-182168
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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: 0.25g
  • Available purity: ＞97%
  • 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 72678-12-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Shenzhen Inquiry

72678-12-7 / 5-bromo-1-methylisoquinoline

Standard CAS: 72678-12-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72678-12-7
Multi CAS
No
Molecular Formula
BC10H8Rn
Molecular Weight
222.080000
Exact Mass
220.984010
InChI
InChI=1S/C10H8BrN/c1-7-8-3-2-4-10(11)9(8)5-6-12-7/h2-6H,1H3
InChIKey
ZDZILNXMSMJASG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
10
Fraction Csp3
0.1
H-bond acceptors
1
Molar refractivity
54.18
TPSA
12.89

LogP / Solubility

WLOGP
3.31
MLOGP
2.91
XLogP3
3.2
Consensus LogP
3.14
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.73

Drug-likeness / Medicinal Chemistry

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

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