Dibenzocyclooctyne-amine

CAT: 0926-FD164853-01Size: 0.025 gDry Ice: NoHazardous: No

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CAT#:0926-FD164853-01Size:0.025 g

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CAS Number

1255942-06-3

MDL Number

MFCD22380759

Smiles

C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C (=O) CCN

Molecular Formula

C18H16N2O

Molecular Weight

276.33 g/mol

Controlled

Chemical Information

Dibenzocyclooctyne-amine

CAS Number	1255942-06-3
PubChem CID	77078258
IUPAC Name	3-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)propan-1-one
Molecular Formula	C18H16N2O
Molecular Weight	276.3
XLogP	1.9
Topological Polar Surface Area	46.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	21
Formal Charge	0
Complexity	447

SMILES

C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCN

InChI

InChI=1S/C18H16N2O/c19-12-11-18(21)20-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)20/h1-8H,11-13,19H2

InChIKey

OCCYFTDHSHTFER-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1255942-06-3

CID: 77078258

Formula: C18H16N2O

MW: 276.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	276.3
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	276.126263138
Monoisotopic Mass	276.126263138
Topological Polar Surface Area	46.3 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	447
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FD46791-01	Dibenzocyclooctyne-sulfo-N-hydroxysuccinimidyl ester
FD46787-01	Dibenzocyclooctyne-PEG4-N-hydroxysuccinimidyl ester
FP72978-01	Amino-PEG10-Amine
DPG-6284	Propargyl Amine
DCA89225-01	(Dibutylsulfamoyl) amine
FZ28750-01	Zanamivir amine
XFA96242-01	(Ethylsulfamoyl) amine
DPG-6326-PI-01	DBCO-Amine
DPG-5771	Propargyl Amine
UAA75714-01	(Methoxysulfamoyl) amine

Catalog	Name
T86210-01	Dibenzocyclooctyne-Cy5.5
sc-397268	Dibenzocyclooctyne-N-hydroxysuccinimidyl ester
273851-01	Dibenzocyclooctyne-sulfo-N-hydroxysuccinimidyl ester
273850-01	Dibenzocyclooctyne-PEG4-N-hydroxysuccinimidyl ester
T17391-01	Amine-PEG-amine (MW 20000)
T17390-01	Amine-PEG-amine (MW 2000)
516884	MPEG24-Amine (Methyl-PEG24-Amine)
GTR19226025-01	Amine-PEG-amine (MW 3400)
GTR19226023-01	Amine-PEG-amine (MW 35000)
T83961	Thalidomide 5'-amine-alkylC6-amine