Nitr 2

HCID 128397

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Basic information

CAS: 103471-64-3
Standard SMILES: COC(c1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(C)ccc2N(CC(=O)O)CC(=O)O)c1)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: RWEFXLINOSVTFH-UHFFFAOYSA-N
Molecular formula: C32H33N3O15
Average molar mass: 699.6 g/mol
Monoisotopic mass: 699.19116735

Overview

photolabile chelating agent; structure given in first source

Names & identifiers

Preferred name: Nitr 2
IUPAC: 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[methoxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid
English name: nitr 2
Molecular formula: C32H33N3O15
Molecular weight: 699.619

Names & synonyms

Nitr 2103471-64-3Nitr-2Glycine, N-(2-(2-(2-(bis(carboxymethyl)amino)-5-(methoxy(6-nitro-1,3-benzodioxol-5-yl)methyl)phenoxy)ethoxy)-4-methylphenyl)-N-(carboxymethyl)-RefChem:1660342-[2-[2-[2-[bis(carboxymethyl)amino]-5-[methoxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid2,2'-((2-(2-(2-(Bis(carboxymethyl)amino)-5-(methoxy(6-nitrobenzo[d][1,3]dioxol-5-yl)methyl)phenoxy)ethoxy)-4-methylphenyl)azanediyl)diacetic acidSCHEMBL10743327SCHEMBL31258587DTXSID909084402,2'-{[2-(2-{2-[Bis(carboxymethyl)amino]-5-[methoxy(6-nitro-2H-1,3-benzodioxol-5-yl)methyl]phenoxy}ethoxy)-4-methylphenyl]azanediyl}diacetic acid

Database identifiers

CAS: 103471-64-3
PubChem CID: 128397
DTXSID: DTXSID90908440

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 248 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 17
Rotatable bonds: 18
Heavy atoms: 50
Formal charge: 0
Complexity: 1,150

Chemistry & industry

Applications

DescriptionNITR-2 is a photolabile chelating agent.

Suppliers2 total

HONEST JOY HOLDINGS LIMITED[email protected]

CHEMICAL LAND21[email protected]

Related reactions

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