2-amino-2,3-dihydro-1H-indene-2-carboxylic acid

• ChemBase ID: 75031
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: NC1(Cc2ccccc2C1)C(=O)O
• Canonical SMILES: OC(=O)C1(N)Cc2c(C1)cccc2
• InChI: InChI=1S/C10H11NO2/c11-10(9(12)13)5-7-3-1-2-4-8(7)6-10/h1-4H,5-6,11H2,(H,12,13)
• InChIKey: UHQFXIWMAQOCAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2,3-dihydro-1H-indene-2-carboxylic acid
• IUPAC Traditional name: 2-amino-1,3-dihydroindene-2-carboxylic acid
• Synonyms: 2-Amino-2,3-dihydro-1H-indene-2-carboxylic acid; 2-Aminoindane-2-carboxylic acid; 2-amino-2,3-dihydro-1H-indene-2-carboxylic acid

Database IDs

• CAS Number: 27473-62-7
• MDL Number: MFCD01456491
• PubChem SID: 162039949
• PubChem CID: 250936

CALCULATED PROPERTIES

• Acid pKa: 2.2642865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0690606
• LogD (pH = 7.4): -1.0711755
• Log P: -1.0689814
• Molar Refractivity: 48.3906 cm^3
• Polarizability: 18.998308 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 307 - 309°C
• Hydrophobicity(logP): -1.594

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%