NOTA-NHS ester

CAT: 0127-OR1001777-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1001777-03Size:100 mg

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CAS Number

1338231-09-6

Purity

90%

Smiles

O=C(O)CN1CCN(CC(ON2C(CCC2=O)=O)=O)CCN(CC(O)=O)CC1

Chemical Information

NOTA-NHS ester

CAS Number	1338231-09-6
PubChem CID	90003233
IUPAC Name	2-[4-(carboxymethyl)-7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
Molecular Formula	C16H24N4O8
Molecular Weight	400.38
XLogP	-6.2
Topological Polar Surface Area	148
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Heavy Atom Count	28
Formal Charge	0
Complexity	596

SMILES

C1CC(=O)N(C1=O)OC(=O)CN2CCN(CCN(CC2)CC(=O)O)CC(=O)O

InChI

InChI=1S/C16H24N4O8/c21-12-1-2-13(22)20(12)28-16(27)11-19-7-5-17(9-14(23)24)3-4-18(6-8-19)10-15(25)26/h1-11H2,(H,23,24)(H,25,26)

InChIKey

UYDHNYKGXODDAV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1338231-09-6

CID: 90003233

Formula: C16H24N4O8

MW: 400.38

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	400.38
XLogP3	-6.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Exact Mass	400.15941374
Monoisotopic Mass	400.15941374
Topological Polar Surface Area	148 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	596
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
HY-W087028-01	NOTA-NHS ester
TSH-00047-01	NOTA-bis (tBu) ester
N887350	NOTA-bis(t-Bu ester)
AR-N08969-01	NOTA-tri-tert-Butyl Ester HBr
2038-AAT	QXY7 NHS ester [equivalent to QSY-7 NHS ester]
2033-AAT	QXY21 NHS ester [equivalent to QSY-21 NHS ester]
A8107-25	Cy3 NHS ester
A8108-25	Cy5 NHS ester
BA2380-25	DOTA-NHS-ester
HY-135413	MeCY5-NHS ester