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CAS 128008-86-6 [2H9]-1-Aminopyrene molecular structure lightbox
CAS RN: 128008-86-6

[2H9]-1-Aminopyrene

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250609 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS128008-86-6
  • Purity/Analytical Methods: >99.0%
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128008-86-6 / 2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-amine

Standard CAS: 128008-86-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128008-86-6
Multi CAS
No
Molecular Formula
C16H11N
Molecular Weight
226.320000
Exact Mass
226.145640
SMILES
[2H]C1=C(C2=C3C(=C1[2H])C(=C(C4=C(C(=C(C(=C43)C(=C2[2H])[2H])[2H])[2H])N)[2H])[2H])[2H]
InChI
InChI=1S/C16H11N/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,17H2/i1D,2D,3D,4D,5D,6D,7D,8D,9D
InChIKey
YZVWKHVRBDQPMQ-LOIXRAQWSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
16
H-bond acceptors
1
H-bond donors
1
Molar refractivity
74.56
TPSA
26.02

LogP / Solubility

WLOGP
4.17
MLOGP
3.67
XLogP3
4.3
Consensus LogP
4.05
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.09

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
2

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