(S)-1-Boc-3-hydroxymethylpiperazine - ≥97% , CAS No.314741-40-7

CAS: 314741-40-7 Cat. No.: T176099 Molecular Weight: 216.28 EC Number: 965-593-9

GRADE & PURITY ≥97%

Synonyms

AKOS015911578 | Q-102951 | AC-2218 | BBL100378 | SCHEMBL1462710 | tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate | (S)-1-Boc-3-hydroxymethylpiperazine | (S)-1-Boc-3-hydroxymethyl-piperazine | (S)-4-N-BOC-2-hydroxymethylpiperazine | (S)-4-N-Boc-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015911578 | Q-102951 | AC-2218 | BBL100378 | SCHEMBL1462710 | tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate | (S)-1-Boc-3-hydroxymethylpiperazine | (S)-1-Boc-3-hydroxymethyl-piperazine | (S)-4-N-BOC-2-hydroxymethylpiperazine | (S)-4-N-Boc-

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488200695
• Canonical Smiles: CC(C)(C)OC(=O)N1CCNC(C1)CO
• IUPAC Name: tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate
• InChIKey: NSILYQWHARROMG-QMMMGPOBSA-N
• INCHI: 1S/C10H20N2O3/c1-10(2,3)15-9(14)12-5-4-11-8(6-12)7-13/h8,11,13H,4-7H2,1-3H3/t8-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCN[C@@H](C1)CO
• Molecular Weight: 216.28
• Reaxy-Rn: 13495357
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13495357&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines
        • Level5 Piperazine carboxylic acids and derivatives
          • Level6 Piperazine carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Piperazine carboxylic acids and derivatives
• Direct Parent: Piperazine carboxylic acids
• Alternative Parents: Carbamate esters 1,2-aminoalcohols Dialkylamines Azacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperazine-1-carboxylic acid - Carbamic acid ester - 1,2-aminoalcohol - Secondary aliphatic amine - Secondary amine - Azacycle - Alcohol - Primary alcohol - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Amine - Organic oxide - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperazine carboxylic acids. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxylic acid groups.
• 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

• Specific Rotation[α]: +17.0 to +20.0 deg(C=2 in ETOH )
• Molecular Weight: 216.280 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 216.147 Da
• Monoisotopic Mass: 216.147 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 225.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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