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CAS 133100-87-5 4-BROMO-3-METHYL-ISOQUINOLINE molecular structure lightbox
CAS RN: 133100-87-5

4-BROMO-3-METHYL-ISOQUINOLINE

  • Product code: SSC-039796
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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 133100-87-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

133100-87-5 / 4-bromo-3-methylisoquinoline

Standard CAS: 133100-87-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133100-87-5
Multi CAS
No
Molecular Formula
C10H8BrN
Molecular Weight
222.080000
Exact Mass
220.984010
SMILES
CC1=C(C2=CC=CC=C2C=N1)Br
InChI
InChI=1S/C10H8BrN/c1-7-10(11)9-5-3-2-4-8(9)6-12-7/h2-6H,1H3
InChIKey
GAGBZCVLKGZXFY-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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