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CAS 3100-67-2 1-Amino-2-naphthonitrile molecular structure lightbox
CAS RN: 3100-67-2

1-Amino-2-naphthonitrile

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260325 100mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20251223 1g Out of stock Inquiry
Batchno.20260109 250mg In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260227 5g In stock Tianjin Inquiry
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3100-67-2 / 1-aminonaphthalene-2-carbonitrile

1-amino-2-naphthonitrile | 1-aminonaphthalene-2-carbonitrile | 2-Naphthalenecarbonitrile, 1-amino-

Standard CAS: 3100-67-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3100-67-2
Multi CAS
No
Molecular Formula
C11H8N2
Molecular Weight
168.190000
Exact Mass
168.068748
SMILES
C1=CC=C2C(=C1)C=CC(=C2N)C#N
InChI
InChI=1S/C11H8N2/c12-7-9-6-5-8-3-1-2-4-10(8)11(9)13/h1-6H,13H2
InChIKey
XECDNKIIZWFBHB-UHFFFAOYSA-N
Synonyms
1-amino-2-naphthonitrile 1-aminonaphthalene-2-carbonitrile 2-Naphthalenecarbonitrile, 1-amino- MFCD09965958 1-amino-2-naphthalenecarbonitrile

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.08
TPSA
49.81

LogP / Solubility

WLOGP
2.29
MLOGP
2.01
XLogP3
2.8
Consensus LogP
2.37
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-2.12

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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