Boc-L-Tryptophanol - ≥98% , CAS No.82689-19-8

CAS: 82689-19-8 Cat. No.: B117151 Fórmula: C₁₆H₂₂N₂O₃ Peso molecular: 290.36

GRADE & PURITY ≥98%

Synonyms

(S)-2-(Boc-amino)-3-(3-indolyl)propanol | Nalpha-(tert-Butoxycarbonyl)-L-tryptophanol | tert-butyl (S)-(1-hydroxy-3-(1H-indol-3-yl)propan-2-yl)carbamate | N-tert-Butoxycarbonyl-L-tryptophanol | tert-Butyl [(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carba

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

(S)-2-(Boc-amino)-3-(3-indolyl)propanol | Nalpha-(tert-Butoxycarbonyl)-L-tryptophanol | tert-butyl (S)-(1-hydroxy-3-(1H-indol-3-yl)propan-2-yl)carbamate | N-tert-Butoxycarbonyl-L-tryptophanol | tert-Butyl [(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carba

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 488196116
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196116
• Sorrisos canónicos: CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)CO
• IUPAC Name: tert-butyl N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
• InChIKey: JEFQUFUAEKORKL-LBPRGKRZSA-N
• INCHI: 1S/C16H22N2O3/c1-16(2,3)21-15(20)18-12(10-19)8-11-9-17-14-7-5-4-6-13(11)14/h4-7,9,12,17,19H,8,10H2,1-3H3,(H,18,20)/t12-/m0/s1
• SMILES isoméricas: CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)CO
• WGK Alemanha: 3
• Peso molecular: 290.36
• Reaxy-Rn: 13864267
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13864267&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Substituted pyrroles Benzenoids Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Substituted pyrrole - Benzenoid - Pyrrole - Carbamic acid ester - Heteroaromatic compound - Carbonic acid derivative - Azacycle - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
• 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

Propriedades químicas e físicas

• Solubilidade: Soluble in Methanol
• Rotação específica [α]: -31° (C=1,MeOH)
• Ponto de fusão (°C): 118-122°C
• Peso molecular: 290.360 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 290.163 Da
• Monoisotopic Mass: 290.163 Da
• Topological Polar Surface Area: 74.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 354.000
• 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