CAS 3987-53-9 | 2,2'-(Benzylazanediyl);diacetic acid | CAS Number 3987-53-9

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3987-53-9 | 2,2'-(Benzylazanediyl);diacetic acid

CAS No: 3987-53-9 Catalog No: AG003SS0 MDL No:MFCD00004285

Product Description

Catalog Number:

AG003SS0

Chemical Name:

2,2'-(Benzylazanediyl);diacetic acid

CAS Number:

3987-53-9

Molecular Formula:

C11H13NO4

Molecular Weight:

223.2252

MDL Number:

MFCD00004285

IUPAC Name:

2-[benzyl(carboxymethyl)amino]acetic acid

InChI:

InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)

InChI Key:

SZQUPQVVCLFZLC-UHFFFAOYSA-N

SMILES:

OC(=O)CN(Cc1ccccc1)CC(=O)O

EC Number:

223-631-5

NSC Number:

1003

Properties

Complexity:

232

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

223.084g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

223.228g/mol

Monoisotopic Mass:

223.084g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

77.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-1.3

Literature

Title	Journal
Interligand interactions controlling the mu-N7,N9-metal bonding of adenine (AdeH) to the N-benzyliminodiacetato(2-) copper(II) chelate and promoting the N9 versus N3 tautomeric proton transfer: molecular and crystal structure of [Cu2(NBzIDA)(2)(H2O)(2)(mu-N7,N9-Ade(N3)H)].(3)H2O.	Inorganic chemistry 20021202