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CAS 1382847-98-4 3-aMino-7-broMoisoquinoline-4-carbonitrile molecular structure lightbox
CAS RN: 1382847-98-4

3-aMino-7-broMoisoquinoline-4-carbonitrile

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Batchno.20250905 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1382847-98-4
  • Purity/Analytical Methods: >99.0%
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1382847-98-4 / 3-amino-7-bromoisoquinoline-4-carbonitrile

Standard CAS: 1382847-98-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1382847-98-4
Multi CAS
No
Molecular Formula
C10H6BrN3
Molecular Weight
248.080000
Exact Mass
246.974510
SMILES
C1=CC2=C(C(=NC=C2C=C1Br)N)C#N
InChI
InChI=1S/C10H6BrN3/c11-7-1-2-8-6(3-7)5-14-10(13)9(8)4-12/h1-3,5H,(H2,13,14)
InChIKey
QKUAUULRZLRULB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.57
TPSA
62.7

LogP / Solubility

WLOGP
2.45
MLOGP
2.16
XLogP3
2.7
Consensus LogP
2.44
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-2.49

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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