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CAS 1215541-16-4 8-(Bromomethyl)isoquinoline hydrobromide molecular structure lightbox
CAS RN: 1215541-16-4

8-(Bromomethyl)isoquinoline hydrobromide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250324 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1215541-16-4
  • Purity/Analytical Methods: >99.0%
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1215541-16-4 / 8-(bromomethyl)isoquinoline;hydrobromide

Standard CAS: 1215541-16-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1215541-16-4
Multi CAS
No
Molecular Formula
C10H9Br2N
Molecular Weight
302.990000
Exact Mass
302.908130
SMILES
C1=CC2=C(C=NC=C2)C(=C1)CBr.Br
InChI
InChI=1S/C10H8BrN.BrH/c11-6-9-3-1-2-8-4-5-12-7-10(8)9;/h1-5,7H,6H2;1H
InChIKey
XJXWIHGLONBFLI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
64.7
TPSA
12.89

LogP / Solubility

WLOGP
3.71
MLOGP
3.28
XLogP3
3.71
Consensus LogP
3.57
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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