N-Boc-2-thiomorpholinecarboxylic acid - ≥97% , CAS No.134676-67-8

CAS: 134676-67-8 Cat. No.: T388600 Molecular Weight: 247.31 EC Number: 672-563-6 PubChem CID: 2760619

GRADE & PURITY ≥97%

Synonyms

AC-6415 | AMY20589 | Thiomorpholine-2,4-dicarboxylic acid 4-tert-butylester | AS-54695 | SCHEMBL160579 | Thiomorpholine-2,4-dicarboxylic acid 4-tert-butyl ester | VJGKMSGPYQNGGK-UHFFFAOYSA-N | Q-102498 | N-Boc-2-thiomorpholinecarboxylic Acid | Thiomorphol

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AC-6415 | AMY20589 | Thiomorpholine-2, 4-dicarboxylic acid 4-tert-butylester | AS-54695 | SCHEMBL160579 | Thiomorpholine-2, 4-dicarboxylic acid 4-tert-butyl ester | VJGKMSGPYQNGGK-UHFFFAOYSA-N | Q-102498 | N-Boc-2-thiomorpholinecarboxylic Acid | Thiomorphol

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCSC(C1)C(=O)O
• IUPAC Name: 4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-2-carboxylic acid
• InChIKey: VJGKMSGPYQNGGK-UHFFFAOYSA-N
• INCHI: 1S/C10H17NO4S/c1-10(2,3)15-9(14)11-4-5-16-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCSC(C1)C(=O)O
• Alternate CAS: 134676-67-8
• PubChem CID: 2760619
• Molecular Weight: 247.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiazinanes
      • Subclass Thiomorpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiazinanes
• Subclass: Thiomorpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiomorpholine carboxylic acids and derivatives
• Alternative Parents: Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiomorpholine-4-carboxylic acid - Thiomorpholine-2-carboxylic acid - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Dialkylthioether - Azacycle - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiomorpholine carboxylic acids and derivatives. These are heterocyclic compounds containing a thiomorpholine ring substituted by one or more carboxylic acid groups (or derivative thereof). Thiomorpholine a six-membered aliphatic ring containing one nitrogen atom and one sulfur atom at positions 1 and 4 respectively, and four carbon atoms.
• 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: 247.310 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 247.088 Da
• Monoisotopic Mass: 247.088 Da
• Topological Polar Surface Area: 92.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 287.000
• 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