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CAS 1823915-48-5 3-aMino-7-broMo-1,2-dihydroisoquinoline-4-carbonitrile, 97%(HPLC) molecular structure lightbox
CAS RN: 1823915-48-5

3-aMino-7-broMo-1,2-dihydroisoquinoline-4-carbonitrile, 97%(HPLC)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260416 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINM927178
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1823915-48-5 / 3-amino-7-bromo-1,2-dihydroisoquinoline-4-carbonitrile

Standard CAS: 1823915-48-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1823915-48-5
Multi CAS
No
Molecular Formula
C10H8BrN3
Molecular Weight
250.090000
Exact Mass
248.990160
SMILES
C1C2=C(C=CC(=C2)Br)C(=C(N1)N)C#N
InChI
InChI=1S/C10H8BrN3/c11-7-1-2-8-6(3-7)5-14-10(13)9(8)4-12/h1-3,14H,5,13H2
InChIKey
AAARUPFRLQCPCG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.7
TPSA
61.84

LogP / Solubility

WLOGP
1.7
MLOGP
1.5
XLogP3
2.2
Consensus LogP
1.8
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.04

Drug-likeness / Medicinal Chemistry

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

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