1-(tert-Butoxycarbonyl)indoline-2-carboxylic acid - ≥98% , CAS No.137088-51-8

CAS: 137088-51-8 Cat. No.: I1369323 Molecular Weight: 263.29 EC Number: 641-253-2 PubChem CID: 2794663

GRADE & PURITY ≥98%

Synonyms

1-(TERT-BUTOXYCARBONYL)-2-INDOLINECARBOXYLIC ACID | 1-t-butoxycarbonyl-2,3-dihydroindole-2-carboxylic acid | 1-Boc-indoline-2-carboxylic acid | 2,3-Dihydro-indole-1,2-dicarboxylic acid 1-tert-butyl ester | 1-tert-Butyl 2,3-dihydroindole-1,2-dicarboxylate

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

1-(TERT-BUTOXYCARBONYL)-2-INDOLINECARBOXYLIC ACID | 1-t-butoxycarbonyl-2, 3-dihydroindole-2-carboxylic acid | 1-Boc-indoline-2-carboxylic acid | 2, 3-Dihydro-indole-1, 2-dicarboxylic acid 1-tert-butyl ester | 1-tert-Butyl 2, 3-dihydroindole-1, 2-dicarboxylate

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1C(CC2=CC=CC=C21)C(=O)O
• IUPAC Name: 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
• InChIKey: QONNUMLEACJFME-UHFFFAOYSA-N
• INCHI: 1S/C14H17NO4/c1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17/h4-7,11H,8H2,1-3H3,(H,16,17)
• Isomeric SMILES: CC(C)(C)OC(=O)N1C(CC2=CC=CC=C21)C(=O)O
• PubChem CID: 2794663
• Molecular Weight: 263.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids
• Alternative Parents: Alpha amino acids and derivatives Benzenoids Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - Alpha-amino acid or derivatives - Benzenoid - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxylic acids. These are compounds containing a carboxylic acid group linked to an indole.
• 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

• Molecular Weight: 263.290 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 263.116 Da
• Monoisotopic Mass: 263.116 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 374.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1