(S)-Methyl 5-amino-2,3-dihydro-1H-inden-2-ylcarbamate , CAS No.256397-59-8

CAS: 256397-59-8 Cat. No.: S1266192 Molecular Weight: 206.25 PubChem CID: 11095767

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)NC1CC2=C(C1)C=C(C=C2)N
• IUPAC Name: methyl N-[(2S)-5-amino-2,3-dihydro-1H-inden-2-yl]carbamate
• InChIKey: OKQRQQGVLMVAKQ-JTQLQIEISA-N
• INCHI: 1S/C11H14N2O2/c1-15-11(14)13-10-5-7-2-3-9(12)4-8(7)6-10/h2-4,10H,5-6,12H2,1H3,(H,13,14)/t10-/m0/s1
• Isomeric SMILES: COC(=O)N[C@H]1CC2=C(C1)C=C(C=C2)N
• PubChem CID: 11095767
• Molecular Weight: 206.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanes
• Alternative Parents: Methylcarbamates Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indane - Methylcarbamate - Carbamic acid ester - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
• 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: 206.240 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 206.106 Da
• Monoisotopic Mass: 206.106 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 245.000
• 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