methyl 3-(aminomethyl)-2,3-dihydro-1H-indene-1-carboxylate

• ChemBase ID: 796233
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C1C(c2ccccc2C1CN)C(=O)OC
• Canonical SMILES: NCC1CC(c2c1cccc2)C(=O)OC
• InChI: InChI=1S/C12H15NO2/c1-15-12(14)11-6-8(7-13)9-4-2-3-5-10(9)11/h2-5,8,11H,6-7,13H2,1H3
• InChIKey: VLYNBHYMQUZEDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(aminomethyl)-2,3-dihydro-1H-indene-1-carboxylate
• IUPAC Traditional name: methyl 3-(aminomethyl)-2,3-dihydro-1H-indene-1-carboxylate
• Synonyms: methyl 3-(aminomethyl)-2,3-dihydro-1H-indene-1-carboxylate

Database IDs

• CAS Number: 357426-12-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8376788
• LogD (pH = 7.4): -1.1153402
• Log P: 1.1709824
• Molar Refractivity: 58.006 cm^3
• Polarizability: 22.932384 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%