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CAS 39996-22-0 (2-AMINO-4,5-DIMETHOXY-PHENYL)-PHENYL-METHANONE molecular structure lightbox
CAS RN: 39996-22-0

(2-AMINO-4,5-DIMETHOXY-PHENYL)-PHENYL-METHANONE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251015 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS39996-22-0
  • Purity/Analytical Methods: >99.0%
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39996-22-0 / (2-amino-4,5-dimethoxyphenyl)-phenylmethanone

Standard CAS: 39996-22-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
39996-22-0
Multi CAS
No
Molecular Formula
C15H15NO3
Molecular Weight
257.280000
Exact Mass
257.105193
InChI
InChI=1S/C15H15NO3/c1-18-13-8-11(12(16)9-14(13)19-2)15(17)10-6-4-3-5-7-10/h3-9H,16H2,1-2H3
InChIKey
WNMYELHTHAILAM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
73.83
TPSA
61.55

LogP / Solubility

WLOGP
2.52
MLOGP
2.22
XLogP3
3.1
Consensus LogP
2.61
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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