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CAS 86604-37-7 2-amino-4-(4-methylphenyl)thiophene-3-carbonitrile molecular structure lightbox
CAS RN: 86604-37-7

2-amino-4-(4-methylphenyl)thiophene-3-carbonitrile

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250110 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS86604-37-7
  • Purity/Analytical Methods: >99.0%
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86604-37-7 / 2-amino-4-(4-methylphenyl)thiophene-3-carbonitrile

Standard CAS: 86604-37-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
86604-37-7
Multi CAS
No
Molecular Formula
C12H10N2S
Molecular Weight
214.290000
Exact Mass
214.056470
InChI
InChI=1S/C12H10N2S/c1-8-2-4-9(5-3-8)11-7-15-12(14)10(11)6-13/h2-5,7H,14H2,1H3
InChIKey
HLSQWKBDECORJV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.62
TPSA
49.81

LogP / Solubility

WLOGP
3.18
MLOGP
2.8
XLogP3
3.5
Consensus LogP
3.16
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.77

Drug-likeness / Medicinal Chemistry

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

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