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CAS 957-51-7 DIPHENAMID molecular structure lightbox
CAS RN: 957-51-7

DIPHENAMID

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  • Product code: starshine_CAS957-51-7
  • Purity/Analytical Methods: >99.0%
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957-51-7 / N,N-dimethyl-2,2-diphenylacetamide

Standard CAS: 957-51-7 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
957-51-7
Multi CAS
No
Molecular Formula
C16H17NO
Molecular Weight
239.310000
Exact Mass
239.131014
InChI
InChI=1S/C16H17NO/c1-17(2)16(18)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,1-2H3
InChIKey
QAHFOPIILNICLA-UHFFFAOYSA-N

Physical Properties

Melting Point
134.5 TO 135.5 °C MP: 128-135 °C (TECHNICAL PRODUCT 95% PURE) 135 °C
Density
1.17 @ 23.3 °C 1.2 g/cm³
Physical Description
Diphenamid appears as colorless to off-white crystals. Used as an herbicide. White solid; [Hawley] Colorless or white solid; Technical product: Off-white solid; [HSDB] WHITE SOLID IN VARIOUS FORMS.
Appearance
WHITE CRYSTALS FROM ETHYL ACETATE WHITE PRISMS Colorless
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
73.42
TPSA
20.31

LogP / Solubility

WLOGP
2.91
MLOGP
2.56
XLogP3
3
Consensus LogP
2.82
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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)
-2.12

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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