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4-Aminopyrene

CAT: 0572-TRC-A577178-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A577178-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
17075-03-5
Synonyms
Pyren-4-amine
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
Nc1cc2cccc3ccc4cccc1c4c23
Molecular Formula
C16H11N
Molecular Weight
217.27
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

4-Aminopyrene
CAS Number17075-03-5
PubChem CID119443
IUPAC Namepyren-4-amine
Molecular FormulaC16H11N
Molecular Weight217.26
XLogP4.3
Topological Polar Surface Area26
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count17
Formal Charge0
Complexity300
SMILES
C1=CC2=C3C(=C1)C=C(C4=CC=CC(=C43)C=C2)N
InChI
InChI=1S/C16H11N/c17-14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H,17H2
InChIKey
AYBSKADMMKVOIV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Aminopyrene
CAS: 17075-03-5
CID: 119443
Formula: C16H11N
MW: 217.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight217.26
XLogP34.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass217.089149355
Monoisotopic Mass217.089149355
Topological Polar Surface Area26 Ų
Heavy Atom Count17
Formal Charge0
Complexity300
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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