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CAS 4657-93-6 1,2-DIHYDROACENAPHTHYLEN-5-AMINE molecular structure lightbox
CAS RN: 4657-93-6

1,2-DIHYDROACENAPHTHYLEN-5-AMINE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250916 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS4657-93-6
  • Purity/Analytical Methods: >99.0%
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4657-93-6 / 1,2-dihydroacenaphthylen-5-amine

Standard CAS: 4657-93-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4657-93-6
Multi CAS
No
Molecular Formula
C12H11N
Molecular Weight
169.220000
Exact Mass
169.089149
InChI
InChI=1S/C12H11N/c13-11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5,13H2
InChIKey
JEUAWMJVEYFVNJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.17
H-bond acceptors
1
H-bond donors
1
Molar refractivity
55.77
TPSA
26.02

LogP / Solubility

WLOGP
2.52
MLOGP
2.21
XLogP3
3.3
Consensus LogP
2.68
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96

Drug-likeness / Medicinal Chemistry

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

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