3-Fmoc-4-diaminobenzoic acid - ≥95% , CAS No.1071446-05-3

CAS: 1071446-05-3 Cat. No.: F1009418 Molecular Weight: 374.400

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC4=C(C=CC(=C4)C(=O)O)N
• IUPAC Name: 4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
• InChIKey: LRLZBKSOHQLVRG-UHFFFAOYSA-N
• INCHI: 1S/C22H18N2O4/c23-19-10-9-13(21(25)26)11-20(19)24-22(27)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-11,18H,12,23H2,(H,24,27)(H,25,26)
• Molecular Weight: 374.400

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: Phenylcarbamic acid esters Benzoic acids Benzoyl derivatives Branched fatty acids Unsaturated fatty acids Carbamate esters Organic carbonic acids and derivatives Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Fluorene - Phenylcarbamic acid ester - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Branched fatty acid - Fatty acyl - Fatty acid - Unsaturated fatty acid - Monocyclic benzene moiety - Carbamic acid ester - Amino acid - Carbonic acid derivative - Amino acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic homopolycyclic 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: 374.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 374.127 Da
• Monoisotopic Mass: 374.127 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 561.000
• 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