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

• ChemBase ID: 38466
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: c1cc2c(cc1)CC(C2)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC1(Cc2c(C1)cccc2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO4/c1-14(2,3)20-13(19)16-15(12(17)18)8-10-6-4-5-7-11(10)9-15/h4-7H,8-9H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: YOMACQVTIAGKNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-1,3-dihydroindene-2-carboxylic acid
• Synonyms: Boc-2-amino-2-indancarboxylic acid; 2-{[(tert-butoxy)carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid; 2-Boc-amino-indan-2-carboxylic acid

Database IDs

• CAS Number: 71066-00-7
• MDL Number: MFCD00800597
• PubChem SID: 161001773
• PubChem CID: 1268157

CALCULATED PROPERTIES

• Acid pKa: 3.9105153
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0899974
• LogD (pH = 7.4): -0.5225681
• Log P: 2.6855588
• Molar Refractivity: 73.2636 cm^3
• Polarizability: 28.611635 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 2.595

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%