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

• ChemBase ID: 269937
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c12c(CC(C1)NCC(=O)O)cccc2
• Canonical SMILES: OC(=O)CNC1Cc2c(C1)cccc2
• InChI: InChI=1S/C11H13NO2/c13-11(14)7-12-10-5-8-3-1-2-4-9(8)6-10/h1-4,10,12H,5-7H2,(H,13,14)
• InChIKey: RIJNIVWHYSNSLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,3-dihydro-1H-inden-2-yl)amino]acetic acid
• IUPAC Traditional name: (2,3-dihydro-1H-inden-2-ylamino)acetic acid
• Synonyms: 2-(2,3-dihydro-1H-inden-2-ylamino)acetic acid

Database IDs

• MDL Number: MFCD12188256
• PubChem SID: 164325847
• PubChem CID: 9990113

CALCULATED PROPERTIES

• Acid pKa: 2.098833
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0736045
• LogD (pH = 7.4): -1.0737871
• Log P: -1.0735155
• Molar Refractivity: 53.1254 cm^3
• Polarizability: 20.686718 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.142

Product Information

• Purity: 95%