ethyl 2-amino-2,3-dihydro-1H-indene-2-carboxylate hydrochloride

• ChemBase ID: 266876
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C1(C(=O)OCC)(Cc2c(C1)cccc2)N.Cl
• Canonical SMILES: CCOC(=O)C1(N)Cc2c(C1)cccc2.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c1-2-15-11(14)12(13)7-9-5-3-4-6-10(9)8-12;/h3-6H,2,7-8,13H2,1H3;1H
• InChIKey: QBRJBPUVWWEAQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-2,3-dihydro-1H-indene-2-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 2-amino-1,3-dihydroindene-2-carboxylate hydrochloride
• Synonyms: ethyl 2-amino-2,3-dihydro-1H-indene-2-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD13191760
• PubChem SID: 164322786
• PubChem CID: 11379496

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.030026335
• LogD (pH = 7.4): 1.4931883
• Log P: 1.6961635
• Molar Refractivity: 57.9083 cm^3
• Polarizability: 22.934298 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.513

Product Information

• Purity: 95%