Boc-4-aminobenzoic acid N-hydroxysuccinimide ester - ≥97% , CAS No.120465-50-1

CAS: 120465-50-1 Cat. No.: B356483 Molecular Weight: 334.3

GRADE & PURITY ≥97%

Synonyms

tert-Butyl (4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)carbamate | MFCD00798632 | Boc-PABA-OSu | DTXSID40562692 | 2,5-dioxopyrrolidin-1-yl 3-((tert-butoxycarbonyl)amino)benzoate | LCZC2714 | Boc-4-Abz-OSu | SCHEMBL13498680 | (2,5-dioxopyrrolidin-1-

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

tert-Butyl (4-{[(2, 5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)carbamate | MFCD00798632 | Boc-PABA-OSu | DTXSID40562692 | 2, 5-dioxopyrrolidin-1-yl 3-((tert-butoxycarbonyl)amino)benzoate | LCZC2714 | Boc-4-Abz-OSu | SCHEMBL13498680 | (2, 5-dioxopyrrolidin-1-

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504767695
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767695
• Canonical Smiles: CC(C)(C)OC(=O)NC1=CC=C(C=C1)C(=O)ON2C(=O)CCC2=O
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
• InChIKey: CVLCMHYNOJASNT-UHFFFAOYSA-N
• INCHI: 1S/C16H18N2O6/c1-16(2,3)23-15(22)17-11-6-4-10(5-7-11)14(21)24-18-12(19)8-9-13(18)20/h4-7H,8-9H2,1-3H3,(H,17,22)
• Isomeric SMILES: CC(C)(C)OC(=O)NC1=CC=C(C=C1)C(=O)ON2C(=O)CCC2=O
• Molecular Weight: 334.3
• Reaxy-Rn: 2178113
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2178113&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: Benzoic acids and derivatives Benzoyl derivatives Pyrrolidine-2-ones Dicarboximides Carbamate esters Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Benzoic acid or derivatives - Benzoyl - Pyrrolidone - 2-pyrrolidone - Dicarboximide - Pyrrolidine - Carbamic acid ester - Lactam - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 334.320 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 334.116 Da
• Monoisotopic Mass: 334.116 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 515.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1