CAS RN: 1129-41-5

Tsumacide solution, 10μg/ml,u=6%

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1129-41-5 / (3-methylphenyl) N-methylcarbamate

METOLCARB | m-Tolyl methylcarbamate | Metacrate

Standard CAS: 1129-41-5 Multi CAS: Yes

Basic Information

CAS
1129-41-5
Multi CAS
Yes
Molecular Formula
C9H11NO2
Molecular Weight
165.190000
Exact Mass
165.078979
SMILES
CC1=CC(=CC=C1)OC(=O)NC
InChI
InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)
InChIKey
VOEYXMAFNDNNED-UHFFFAOYSA-N
Synonyms
METOLCARB m-Tolyl methylcarbamate Metacrate Tsumacide MTMC

Physical Properties

Melting Point
169 to 171 °F (EPA, 1998) 76-77 °C
Physical Description
Metolcarb is a colorless crystalline solid. Metolcarb is an insecticide for the control of rice leafhoppers, planthoppers, codling moth, citrus mealybug, onion thrips, fruit flies, bollworms and aphids. Not registered as a pesticide in the U.S. (EPA, 1998) Colorless solid; [HSDB]
Appearance
Colorless crystalline solid
State
Solid
Storage Conditions
Storage under cool conditions preferable.

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.26
TPSA
38.33

LogP / Solubility

WLOGP
1.71
MLOGP
1.5
XLogP3
1.7
Consensus LogP
1.64
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
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)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard Acute Toxic Health Hazard
Signal
Warning Danger
GHS Hazard Statements
H302: Harmful if swallowed [Warning Acute toxicity, oral] H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral] H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H301: Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501 P260, P262, P264, P270, P280, P301+P316, P302+P352, P308+P316, P316, P319, P321, P330, P361+P364, P405, and P501

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