1-{[(tert-butoxy)carbonyl]amino}-2,3-dihydro-1H-indene-1-carboxylic acid

• ChemBase ID: 39479
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: c1ccc2c(c1)C(CC2)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC1(CCc2c1cccc2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO4/c1-14(2,3)20-13(19)16-15(12(17)18)9-8-10-6-4-5-7-11(10)15/h4-7H,8-9H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: UZCCJRDJRMVGLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(tert-butoxy)carbonyl]amino}-2,3-dihydro-1H-indene-1-carboxylic acid
• IUPAC Traditional name: 1-[(tert-butoxycarbonyl)amino]-2,3-dihydroindene-1-carboxylic acid
• Synonyms: Boc-1-aminoindan-1-carboxylic acid; (R,S)-BOC-1-AMINOINDANE-1-CARBOXYLIC ACID

Database IDs

• CAS Number: 214139-26-1
• MDL Number: MFCD00800596
• PubChem SID: 161002786
• PubChem CID: 2733195

CALCULATED PROPERTIES

• Acid pKa: 3.811772
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1506399
• LogD (pH = 7.4): -0.41547072
• Log P: 2.8414664
• Molar Refractivity: 73.1096 cm^3
• Polarizability: 28.607805 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%