4-((((Benzyloxy)carbonyl)amino)methyl)benzoic acid

HCID 1479997CAS 58933-52-1

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(NCc1ccc(C(=O)O)cc1)OCc1ccccc1
InChIKey: QWHYEFZPTSTTSR-UHFFFAOYSA-N
Molecular formula: C16H15NO4
Average molar mass: 285.29 g/mol
Monoisotopic mass: 285.10010796

Names & identifiers

Preferred name: 4-((((Benzyloxy)carbonyl)amino)methyl)benzoic acid
IUPAC: 4-(phenylmethoxycarbonylaminomethyl)benzoic acid
English name: 4-(BENZYLOXYCARBONYLAMINO-METHYL)-BENZOIC ACID
Molecular formula: C16H15NO4
Molecular weight: 285.29

Names & synonyms

58933-52-14-({[(benzyloxy)carbonyl]amino}methyl)benzoic acid4-((((Benzyloxy)carbonyl)amino)methyl)benzoic acid4-(([(BENZYLOXY)CARBONYL]AMINO)METHYL)BENZOIC ACIDDTXSID30363175RefChem:286208DTXCID70314222975-955-84-(phenylmethoxycarbonylaminomethyl)benzoic AcidMFCD020944104-(Benzyloxycarbonylamino-methyl)-benzoic acid4-(benzyloxycarbonylaminomethyl)benzoic acid

Show more names

Z-HN-CH2-PH(4)-COOHPaclitaxel Impurity 70Z-4-Aminomethylbenzoic acid4-[(Cbz-amino)methyl]benzoic Acid4-((Benzyl carbamoyl)methyl)benzoic acidN-CARBOBENZOXY-4-AMINOMETHYLBENZOIC ACID

MLS000736027Benzoic acid, 4-[[[(phenylmethoxy)carbonyl]amino]methyl]-N-Cbz-4-(aminomethyl)benzoic acid4-{[(phenylmethoxy)carbonylamino]methyl}benzoic acid10P-661S4-({[(benzyloxy)carbonyl]amino}methyl)benzenecarboxylic acidSMR000338577Z-(4)Ambz-OH

Database identifiers

CAS: 58933-52-1
PubChem CID: 1479997
DTXSID: DTXSID30363175
ChEMBL: CHEMBL1419321
EC Number: 975-955-8

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 75.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 21
Formal charge: 0
Complexity: 344

Physicochemical properties

Boiling point: 517 · 517.0±50.0 °C(Predicted)
Density: 1.271 · 1.271±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 4.25 · 4.25±0.10(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses4-(([(Benzyloxy)Carbonyl]Amino)Methyl)Benzoic Acid is an intermediate used in the preparation of paclitaxel-camptothecin conjugates with antitumor properties.