DBCO-amine

CAT: 0127-BUP05803-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP05803-01Size:5 mg

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CAS Number

1255942-06-3

Purity

=95%

Smiles

NCCC(=O)N1CC2=C(C=CC=C2)C#CC2=C1C=CC=C2

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
BIPG2008-01	DBCO-PEG4-amine
OR1075072-01	DBCO-PEG4 amine
BIPG2041-01	DBCO-PEG6-amine
BIPG1917-01	DBCO-PEG9-amine
BIPG2017-01	DBCO-PEG1-amine
BIPG2014-01	DBCO-PEG2-amine
OR1042710-01	DBCO-PEG3-amine
PC1027050-01	DBCO-PEG1-amine trifluoroacetate salt
BIPG2040-01	DBCO-PEG6-amine TFA salt
OR1067249-01	DBCO-PEG2-DBCO