CAS RN: 63-25-2

Carbaryl

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  • Product code: ICTC3742
  • Purity/Analytical Methods: >98.0%(HPLC)
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63-25-2 / naphthalen-1-yl N-methylcarbamate

Standard CAS: 63-25-2 Multi CAS: Yes

Basic Information

CAS
63-25-2
Multi CAS
Yes
Molecular Formula
C12H11NO2
Molecular Weight
201.220000
Exact Mass
201.078979
InChI
InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)
InChIKey
CVXBEEMKQHEXEN-UHFFFAOYSA-N

Physical Properties

Melting Point
288 °F (USCG, 1999) 145 °C 142 °C 293 °F
Boiling Point
Decomposes (NIOSH, 2024) Decomposes decomposes
Density
1.23 at 68 °F (USCG, 1999) - Denser than water; will sink 1.228 g/cu cm at 25 °C 1.2 g/cm³ 1.23
Physical Description
Carbaryl appears as a white crystalline solid. Insoluble in water. Combustible, although difficult to ignite. Toxic by inhalation (dust, etc.). Produces toxic oxides of nitrogen during combustion. White or gray, odorless solid. [pesticide]; [NIOSH] ODOURLESS WHITE CRYSTALS OR SOLID IN VARIOUS FORMS. White or gray, odorless solid. White or gray, odorless solid. [pesticide]
Appearance
Colorless to light tan crystals White or gray ... solid.
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.03
TPSA
38.33

LogP / Solubility

WLOGP
2.56
MLOGP
2.25
XLogP3
2.4
Consensus LogP
2.4
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
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)
-2.13

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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