Boc-(3R)-1,2,3,4-tetrahydroisoquinoline-7-hydroxy-3-carboxylic acid - ≥95% , CAS No.214630-00-9

CAS: 214630-00-9 Cat. No.: B182787 Peso molecular: 293.3 Número EC: 961-714-4

GRADE & PURITY ≥95%

Synonyms

Boc-7-hydroxy-(R)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid | Boc-(3R)-1,2,3,4-tetrahydroisoquinoline-7-hydroxy-3-carboxylic acid | n-t-butyloxycarbonyl-7-hydroxy-d-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid | ZJYIVHWYSNWCSX-GFCCVEGCSA-N | DT

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Boc-7-hydroxy-(R)-1, 2, 3, 4-tetrahydroisoquinoline-3-carboxylic acid | Boc-(3R)-1, 2, 3, 4-tetrahydroisoquinoline-7-hydroxy-3-carboxylic acid | n-t-butyloxycarbonyl-7-hydroxy-d-1, 2, 3, 4-tetrahydroisoquinoline-3-carboxylic acid | ZJYIVHWYSNWCSX-GFCCVEGCSA-N | DT

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CC2=C(CC1C(=O)O)C=CC(=C2)O
• IUPAC Name: (3R)-7-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• InChIKey: ZJYIVHWYSNWCSX-GFCCVEGCSA-N
• INCHI: 1S/C15H19NO5/c1-15(2,3)21-14(20)16-8-10-6-11(17)5-4-9(10)7-12(16)13(18)19/h4-6,12,17H,7-8H2,1-3H3,(H,18,19)/t12-/m1/s1
• Isómeros SMILES: CC(C)(C)OC(=O)N1CC2=C(C[C@@H]1C(=O)O)C=CC(=C2)O
• Peso molecular: 293.3
• Reaxy-Rn: 13496578
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13496578&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Tetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Tetrahydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydroisoquinolines
• Alternative Parents: Alpha amino acids and derivatives 1-hydroxy-2-unsubstituted benzenoids Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Tetrahydroisoquinoline - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Carbamic acid ester - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
• 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

Propiedades químicas y físicas

• Peso molecular: 293.310 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 293.126 Da
• Monoisotopic Mass: 293.126 Da
• Topological Polar Surface Area: 87.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 417.000
• 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