2-amino-2-(2,3-dihydro-1H-inden-1-yl)acetic acid

• ChemBase ID: 289099
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: O=C(O)C(N)C1CCc2c1cccc2
• Canonical SMILES: OC(=O)C(C1CCc2c1cccc2)N
• InChI: InChI=1S/C11H13NO2/c12-10(11(13)14)9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6,12H2,(H,13,14)
• InChIKey: ASAYGFYEVSZTBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2,3-dihydro-1H-inden-1-yl)acetic acid
• IUPAC Traditional name: α-amino-2-indanacetic acid
• Synonyms: 2-Amino-2-(2,3-dihydro-1H-inden-1-yl)acetic acid

Database IDs

• CAS Number: 179185-78-5
• MDL Number: MFCD20658678
• PubChem SID: 180674630
• PubChem CID: 21864365

CALCULATED PROPERTIES

• Acid pKa: 2.4463358
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7700211
• LogD (pH = 7.4): -0.772876
• Log P: -0.76989096
• Molar Refractivity: 52.8269 cm^3
• Polarizability: 20.763142 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%