tert-butyl N-(5-amino-2,3-dihydro-1H-inden-2-yl)carbamate

• ChemBase ID: 812945
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N(C(=O)OC(C)(C)C)C1Cc2c(C1)cc(cc2)N
• Canonical SMILES: Nc1ccc2c(c1)CC(C2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-12-7-9-4-5-11(15)6-10(9)8-12/h4-6,12H,7-8,15H2,1-3H3,(H,16,17)
• InChIKey: FIZZCNCGJUVFEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-amino-2,3-dihydro-1H-inden-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-amino-2,3-dihydro-1H-inden-2-yl)carbamate
• Synonyms: (5-AMINO-INDAN-2-YL)-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 246873-45-0

CALCULATED PROPERTIES

• Acid pKa: 14.980729
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.134566
• LogD (pH = 7.4): 2.150298
• Log P: 2.1505024
• Molar Refractivity: 71.8396 cm^3
• Polarizability: 27.367985 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%