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CAS 22106-40-7 1-(4-AMINO-3-METHOXYPHENYL)-1-ETHANONE molecular structure lightbox
CAS RN: 22106-40-7

1-(4-AMINO-3-METHOXYPHENYL)-1-ETHANONE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250311 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS22106-40-7
  • Purity/Analytical Methods: >99.0%
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22106-40-7 / 1-(4-amino-3-methoxyphenyl)ethanone

Standard CAS: 22106-40-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22106-40-7
Multi CAS
No
Molecular Formula
C9H11NO2
Molecular Weight
165.190000
Exact Mass
165.078979
SMILES
CC(=O)C1=CC(=C(C=C1)N)OC
InChI
InChI=1S/C9H11NO2/c1-6(11)7-3-4-8(10)9(5-7)12-2/h3-5H,10H2,1-2H3
InChIKey
LNRPHCWGORQWPI-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
47.41
TPSA
52.32

LogP / Solubility

WLOGP
1.48
MLOGP
1.3
XLogP3
0.9
Consensus LogP
1.23
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.2
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)
-2.68

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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