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CAS 10199-91-4 4-AMINO-7-NITRO-2,1,3-BENZOXADIAZOLE molecular structure lightbox
CAS RN: 10199-91-4

4-AMINO-7-NITRO-2,1,3-BENZOXADIAZOLE

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  • Product code: starshine_CAS10199-91-4
  • Purity/Analytical Methods: >99.0%
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10199-91-4 / 4-nitro-2,1,3-benzoxadiazol-7-amine

4-Amino-7-nitrobenzofurazan | DTXSID80345103 | RefChem:97809

Standard CAS: 10199-91-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10199-91-4
Multi CAS
No
Molecular Formula
C6H4N4O3
Molecular Weight
180.120000
Exact Mass
180.028340
SMILES
C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])N
InChI
InChI=1S/C6H4N4O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H,7H2
InChIKey
YXKOGLINWAPXPE-UHFFFAOYSA-N
Synonyms
4-Amino-7-nitrobenzofurazan DTXSID80345103 RefChem:97809 DTXCID90296177 NBD-amine

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
1
Molar refractivity
42.87
TPSA
108.08

LogP / Solubility

WLOGP
0.71
MLOGP
0.63
XLogP3
0.3
Consensus LogP
0.55
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-3.31

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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