Boc-3-Abz-OH - ≥97% , CAS No.111331-82-9

CAS: 111331-82-9 Cat. No.: B138028 Summenformel: (CH₃)₃CO₂CNHC₆H₄CO₂H Molekulargewicht: 237.25 Beilstein Registry Number: 5813611 EG-Nummer: 696-169-9

GRADE & PURITY ≥97%

Synonyms

3-(tert-Butyloxycarbonylamino)benzoic acid | 3-(tert-Butyloxycarbonylamino)-benzoic acid | EN300-13865 | Boc-(3)Abz-OH | 3-tert-butyloxycarbonylaminobenzoic acid | Boc-3-aminobenzoicacid | SCHEMBL222876 | 3-[(tert-butoxycarbonyl)amino]benzoic acid | Benzo

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

3-(tert-Butyloxycarbonylamino)benzoic acid | 3-(tert-Butyloxycarbonylamino)-benzoic acid | EN300-13865 | Boc-(3)Abz-OH | 3-tert-butyloxycarbonylaminobenzoic acid | Boc-3-aminobenzoicacid | SCHEMBL222876 | 3-[(tert-butoxycarbonyl)amino]benzoic acid | Benzo

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

504760292

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760292

Kanonisches Lächeln

CC(C)(C)OC(=O)NC1=CC=CC(=C1)C(=O)O

IUPAC Name

3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

InChIKey

SAPAUOFSCLCQJB-UHFFFAOYSA-N

INCHI

1S/C12H15NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15)

Isomere SMILES

CC(C)(C)OC(=O)NC1=CC=CC(=C1)C(=O)O

WGK Deutschland

3

Molekulargewicht

237.25

Beilstein

5813611

Reaxy-Rn

5813611

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5813611&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: Benzoic acids Benzoyl derivatives Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 237.250 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 237.1 Da
• Monoisotopic Mass: 237.1 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 295.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 111331-82-9, the molecular formula is C12H15NO4, and the molecular weight is 237.25 g/mol. InChIKey SAPAUOFSCLCQJB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.