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CAS 23184-66-9 Butachlor solution, 0.100mg/ml molecular structure lightbox
CAS RN: 23184-66-9

Butachlor solution, 0.100mg/ml

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  • Product code: LINB802999
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23184-66-9 / N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide

Standard CAS: 23184-66-9 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
23184-66-9
Multi CAS
No
Molecular Formula
C17H26ClNO2
Molecular Weight
311.800000
Exact Mass
311.165207
SMILES
CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl
InChI
InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3
InChIKey
HKPHPIREJKHECO-UHFFFAOYSA-N

Physical Properties

Boiling Point
156 °C at 0.5 mm Hg
Density
1.070 g/mL at 25 °C
Physical Description
Amber or light yellow liquid; [HSDB] Light yellow liquid
Appearance
Amber liquid Light yellow oil
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
9
H-bond acceptors
2
Molar refractivity
89.13
TPSA
29.54

LogP / Solubility

WLOGP
4.16
MLOGP
3.67
XLogP3
4.5
Consensus LogP
4.11
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.22
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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