CAS RN: 1020046-39-2
5-amino-2-ethoxybenzonitrile
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS1020046-39-2
- Purity/Analytical Methods: >99.0%
1020046-39-2 / 5-amino-2-ethoxybenzonitrile
5-amino-2-ethoxybenzonitrile | DTXSID40649230 | RefChem:300961
Basic Information
CAS
1020046-39-2
Multi CAS
No
Molecular Formula
C9H10N2O
Molecular Weight
162.190000
Exact Mass
162.079313
SMILES
CCOC1=C(C=C(C=C1)N)C#N
InChI
InChI=1S/C9H10N2O/c1-2-12-9-4-3-8(11)5-7(9)6-10/h3-5H,2,11H2,1H3
InChIKey
RIPHVNUYRKOROW-UHFFFAOYSA-N
Synonyms
5-amino-2-ethoxybenzonitrile
DTXSID40649230
RefChem:300961
DTXCID60599980
RIPHVNUYRKOROW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.74
TPSA
59.04
LogP / Solubility
WLOGP
1.54
MLOGP
1.35
XLogP3
1.3
Consensus LogP
1.4
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
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)
-2.62
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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