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CAS 1045855-60-4 3-Amino-5-methoxyisonicotinonitrile molecular structure lightbox
CAS RN: 1045855-60-4

3-Amino-5-methoxyisonicotinonitrile

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250430 1g In stock Inquiry
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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260302 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: LINA888075
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1045855-60-4 / 3-amino-5-methoxypyridine-4-carbonitrile

3-Amino-5-methoxyisonicotinonitrile | 3-amino-5-methoxypyridine-4-carbonitrile | MFCD11052851

Standard CAS: 1045855-60-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1045855-60-4
Multi CAS
No
Molecular Formula
C7H7N3O
Molecular Weight
149.150000
Exact Mass
149.058912
SMILES
COC1=C(C(=CN=C1)N)C#N
InChI
InChI=1S/C7H7N3O/c1-11-7-4-10-3-6(9)5(7)2-8/h3-4H,9H2,1H3
InChIKey
VDKZMDHIFBJGQD-UHFFFAOYSA-N
Synonyms
3-Amino-5-methoxyisonicotinonitrile 3-amino-5-methoxypyridine-4-carbonitrile MFCD11052851 DTXSID80670129 AKOS006308936

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
39.92
TPSA
71.93

LogP / Solubility

WLOGP
0.54
MLOGP
0.47
XLogP3
0.4
Consensus LogP
0.47
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.2
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24

Drug-likeness / Medicinal Chemistry

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

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