N-Benzylaminodiacetic acid

C₁₁H₁₃NO₄CAS 3987-53-9223.23 g/mol

Open in Covalent MOL file

Carboxylic acid Tertiary amine

Properties

Molecular formula: C₁₁H₁₃NO₄
Molar mass: 223.23 g/mol
Exact mass: 223.0845 Da
Melting point: 198 °C (decomposes)
logP: 0.66Crippen estimate
Polar surface area: 77.8 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 6

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled40% of notifiers
H302 Harmful if swallowed42.9% of notifiers
H312 Harmful in contact with skin42.9% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled42.9% of notifiers
H335 May cause respiratory irritation55.7% of notifiers

Aggregated from 70 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

3987-53-9

SMILES

O=C(O)CN(CC(=O)O)Cc1ccccc1

InChIKey

SZQUPQVVCLFZLC-UHFFFAOYSA-N

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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names

N-(Carboxymethyl)-N-(phenylmethyl)glycine
Glycine, N-(carboxymethyl)-N-(phenylmethyl)-
Acetic acid, (benzylimino)di-
N-Benzyliminodiacetic acid
Benzyliminodiacetic acid
Benzylbis(carboxymethyl)amine
NSC 1003
Imidodicarbonic acid, 2-(phenylmethyl)-
(Benzyl-carboxymethyl-amino)-acetic acid
2-[Benzyl(carboxymethyl)amino]acetic acid

Work with N-Benzylaminodiacetic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Phenylacetic acid103-82-257 % similar N-Phenyliminodiacetic acid1137-73-156 % similar Phenylpropanoic acid501-52-055 % similar 4-Phenylbutyric acid1821-12-153 % similar N-Phthaloylglycine4702-13-053 % similar 1-(Phenylmethyl)-3-pyrrolidinone775-16-653 % similar Nitrilotriacetic acid139-13-952 % similar Tribenzylamine620-40-652 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

N-Carbobenzyloxyalanine1142-20-7 N-Benzyloxycarbonylglycine methyl ester1212-53-9 1,2-Dimethoxy-4-(2-nitro-1-propen-1-yl)benzene122-47-4 H-D-Asp(obzl)-oh13188-89-1 Diethyl 2,6-pyridinedicarboxylate15658-60-3 4-(Phenylmethyl) hydrogen L-aspartate2177-63-1 Bendiocarb22781-23-3 N-(Benzyloxycarbonyl)-β-alanine2304-94-1

Elsewhere

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