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CAS 105558-72-3 2-amino-4-ethoxythiophene-3-carbonitrile molecular structure lightbox
CAS RN: 105558-72-3

2-amino-4-ethoxythiophene-3-carbonitrile

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  • Product code: starshine_CAS105558-72-3
  • Purity/Analytical Methods: >99.0%
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105558-72-3 / 2-amino-4-ethoxythiophene-3-carbonitrile

2-amino-4-ethoxythiophene-3-carbonitrile | RefChem:464282 | 971-778-5

Standard CAS: 105558-72-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
105558-72-3
Multi CAS
No
Molecular Formula
C7H8N2OS
Molecular Weight
168.220000
Exact Mass
168.035734
SMILES
CCOC1=CSC(=C1C#N)N
InChI
InChI=1S/C7H8N2OS/c1-2-10-6-4-11-7(9)5(6)3-8/h4H,2,9H2,1H3
InChIKey
FPLKSYDDWQIJCU-UHFFFAOYSA-N
Synonyms
2-amino-4-ethoxythiophene-3-carbonitrile RefChem:464282 971-778-5 SCHEMBL2185247 FPLKSYDDWQIJCU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
44.62
TPSA
59.04

LogP / Solubility

WLOGP
1.6
MLOGP
1.4
XLogP3
1.9
Consensus LogP
1.63
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
Class (SILICOS-IT)
Moderately 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)
-2.61

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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