rel-ethyl (1R,2R)-1-amino-2,3-dihydro-1H-indene-2-carboxylate

• ChemBase ID: 804798
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: [C@@H]1([C@H](Cc2ccccc12)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)[C@H]1Cc2c([C@H]1N)cccc2
• InChI: InChI=1S/C12H15NO2/c1-2-15-12(14)10-7-8-5-3-4-6-9(8)11(10)13/h3-6,10-11H,2,7,13H2,1H3/t10-,11+/m0/s1
• InChIKey: GOHUUMRCILRIOW-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-ethyl (1R,2R)-1-amino-2,3-dihydro-1H-indene-2-carboxylate
• IUPAC Traditional name: rel-ethyl (1R,2R)-1-amino-2,3-dihydro-1H-indene-2-carboxylate
• Synonyms: CIS-1-AMINO-INDAN-2-CARBOXYLIC ACID ETHYL ESTER

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -1.3297775
• LogD (pH = 7.4): 0.093564
• Log P: 1.5245925
• Molar Refractivity: 57.7158 cm^3
• Polarizability: 22.93212 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Product Information

• Purity: 98%