Fmoc-(R)-2-tetrahydroisoquinoline acetic acid - ≥95% , CAS No.332064-67-2

CAS: 332064-67-2 Cat. No.: F340442 Molecular Weight: 413.48 EC Number: 969-215-3

GRADE & PURITY ≥95%

Synonyms

2-[(3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid | EN300-7370878 | MFCD01860934 | 2-[(3R)-2-{[(9H-fluoren-9-yl)methoxy]carbonyl}-1,2,3,4-tetrahydroisoquinolin-3-yl]acetic acid | Fmoc-(R)-2-tetrahydroisoquinoline aceti

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

2-[(3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3, 4-dihydro-1H-isoquinolin-3-yl]acetic acid | EN300-7370878 | MFCD01860934 | 2-[(3R)-2-{[(9H-fluoren-9-yl)methoxy]carbonyl}-1, 2, 3, 4-tetrahydroisoquinolin-3-yl]acetic acid | Fmoc-(R)-2-tetrahydroisoquinoline aceti

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Pubchem Sid: 504764515
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764515
• Canonical Smiles: C1C(N(CC2=CC=CC=C21)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)CC(=O)O
• IUPAC Name: 2-[(3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
• InChIKey: ZYNHEOMLCMDTDW-LJQANCHMSA-N
• INCHI: 1S/C26H23NO4/c28-25(29)14-19-13-17-7-1-2-8-18(17)15-27(19)26(30)31-16-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h1-12,19,24H,13-16H2,(H,28,29)/t19-/m1/s1
• Isomeric SMILES: C1[C@@H](N(CC2=CC=CC=C21)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)CC(=O)O
• Molecular Weight: 413.48
• Reaxy-Rn: 10296669
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10296669&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Fluorenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Fluorenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorenes
• Alternative Parents: Tetrahydroisoquinolines Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Fluorene - Tetrahydroisoquinoline - Carbamic acid ester - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
• 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: 413.500 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 413.163 Da
• Monoisotopic Mass: 413.163 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 644.000
• 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