Boc-1-Amino-Cyclohexanessigsäure - ≥98% , CAS No.187610-56-6

CAS: 187610-56-6 Cat. No.: B356239 Summenformel: C₁₃H₂₃NO₄ Molekulargewicht: 257.33 EG-Nummer: 991-604-1

GRADE & PURITY ≥98%

Synonyms

N-Boc-2-(1-aminocyclohexyl) acetic acid | EN300-83347 | MFCD02258133 | DTXSID10589215 | 2-(1-(tert-butoxycarbonylamino)cyclohexyl)acetic acid | 2-(1-{[(tert-butoxy)carbonyl]amino}cyclohexyl)acetic acid | (1-(tert-Butoxycarbonylamino)cyclohexyl)-acetic aci

Storage

Lagerung bei 2-8°C, Argon geladen

Shipped In

Nasses Eis

Specifications

Synonyme

N-Boc-2-(1-aminocyclohexyl) acetic acid | EN300-83347 | MFCD02258133 | DTXSID10589215 | 2-(1-(tert-butoxycarbonylamino)cyclohexyl)acetic acid | 2-(1-{[(tert-butoxy)carbonyl]amino}cyclohexyl)acetic acid | (1-(tert-Butoxycarbonylamino)cyclohexyl)-acetic aci

Spezifikationen & Reinheit

≥98%

Storage

Lagerung bei 2-8°C, Argon geladen

Verschickt in

Nasses Eis

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

504768566

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504768566

Kanonisches Lächeln

CC(C)(C)OC(=O)NC1(CCCCC1)CC(=O)O

IUPAC Name

2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid

InChIKey

GDTCTMDFEONLJC-UHFFFAOYSA-N

INCHI

1S/C13H23NO4/c1-12(2,3)18-11(17)14-13(9-10(15)16)7-5-4-6-8-13/h4-9H2,1-3H3,(H,14,17)(H,15,16)

Isomere SMILES

CC(C)(C)OC(=O)NC1(CCCCC1)CC(=O)O

Molekulargewicht

257.33

Reaxy-Rn

22526860

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22526860&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Carbamic acids and derivatives
            • Ebene7 Carbamate esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Carbamic acids and derivatives
• Direct Parent: Carbamate esters
• Alternative Parents: Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Carbamic acid ester - Carbonic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as carbamate esters. These are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic 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: 257.329 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 257.163 Da
• Monoisotopic Mass: 257.163 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 313.000
• 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