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CAS 93-71-0 ALLIDOCHLOR molecular structure lightbox
CAS RN: 93-71-0

ALLIDOCHLOR

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  • Product code: starshine_CAS93-71-0
  • Purity/Analytical Methods: >99.0%
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93-71-0 / 2-chloro-N,N-bis(prop-2-enyl)acetamide

Standard CAS: 93-71-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
93-71-0
Multi CAS
Yes
Molecular Formula
C8H12CLNO
Molecular Weight
173.640000
Exact Mass
173.060742
InChI
InChI=1S/C8H12ClNO/c1-3-5-10(6-4-2)8(11)7-9/h3-4H,1-2,5-7H2
InChIKey
MDBGGTQNNUOQRC-UHFFFAOYSA-N

Physical Properties

Melting Point
145 °C DECOMP TEMP: 125 °C
Boiling Point
165 °F at 0.3 mmHg (NTP, 1992) 92 °C @ 2 mm Hg
Density
1.088 at 77 °F (NTP, 1992) - Denser than water; will sink 1.088 @ 25 °C/15.6 °C
Physical Description
Randox is an amber liquid. (NTP, 1992) Amber liquid or solid; mp = 145 deg C; [HSDB] Clear colorless liquid
Appearance
OILY AMBER LIQUID OR GRANULES Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
47.69
TPSA
20.31

LogP / Solubility

WLOGP
1.43
MLOGP
1.25
XLogP3
1.6
Consensus LogP
1.43
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-2.77

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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