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CAS 165252-70-0 Dinotefuran molecular structure lightbox
CAS RN: 165252-70-0

Dinotefuran

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Batchno.20250305 1ml In stock Inquiry
  • Product code: ICTD5560
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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165252-70-0 / 2-methyl-1-nitro-3-(oxolan-3-ylmethyl)guanidine

Standard CAS: 165252-70-0 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
165252-70-0
Multi CAS
No
Molecular Formula
C7H14N4O3
Molecular Weight
202.210000
Exact Mass
202.106590
SMILES
CN=C(NCC1CCOC1)N[N+](=O)[O-]
InChI
InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)
InChIKey
YKBZOVFACRVRJN-UHFFFAOYSA-N

Physical Properties

Melting Point
107.5 °C
Boiling Point
208 °C (decomposes)
Density
1.40 (specific gravity)
Appearance
White crystalline solid
State
Solid
Storage Conditions
Keep container tightly closed in a dry and well-ventilated place. Light sensitive. Store under inert gas.

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.86
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
50.42
TPSA
88.79

LogP / Solubility

WLOGP
-0.62
MLOGP
-0.55
Consensus LogP
-0.39
Log S (ESOL)
-0.5
Class (ESOL)
Very soluble
Log S (Ali)
-0.77
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.82
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (85.3%): Harmful if swallowed [Warning Acute toxicity, oral] H400 (64.7%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (65.2%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H317: May cause an allergic skin reaction [Warning Sensitization, Skin] H401: Toxic to aquatic life [Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501 P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 P264, P270, P301+P317, P330, and P501

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