CAS RN: 150824-47-8

Nitenpyram

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  • Product code: starshine_CAS150824-47-8
  • Purity/Analytical Methods: >99.0%
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150824-47-8 / (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine

Standard CAS: 150824-47-8 Multi CAS: No

Basic Information

CAS
150824-47-8
Multi CAS
No
Molecular Formula
C11H15ClN4O2
Molecular Weight
270.710000
Exact Mass
270.088353
SMILES
CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC
InChI
InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+
InChIKey
CFRPSFYHXJZSBI-DHZHZOJOSA-N

Physical Properties

Melting Point
82 °C
Density
1.40 at 26 °C
Appearance
Pale yellow crystals
State
Solid
Storage Conditions
Store at controlled room temperature, between 59 deg and 77 °F (15 deg-25 °C).

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
69.47
TPSA
71.3

LogP / Solubility

WLOGP
1.85
MLOGP
1.64
XLogP3
2.4
Consensus LogP
1.96
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H302: Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 P203, P260, P264, P270, P273, P280, P301+P317, P308+P316, P318, P330, P391, P405, and P501

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