rel-(1R,2R)-1-amino-2,3-dihydro-1H-indene-2-carboxylic acid

• ChemBase ID: 804631
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: [C@@H]1([C@H](Cc2ccccc12)C(=O)O)N
• Canonical SMILES: OC(=O)[C@H]1Cc2c([C@H]1N)cccc2
• InChI: InChI=1S/C10H11NO2/c11-9-7-4-2-1-3-6(7)5-8(9)10(12)13/h1-4,8-9H,5,11H2,(H,12,13)/t8-,9+/m0/s1
• InChIKey: DNDUYUYIRYKACW-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,2R)-1-amino-2,3-dihydro-1H-indene-2-carboxylic acid
• IUPAC Traditional name: rel-(1R,2R)-1-amino-2,3-dihydro-1H-indene-2-carboxylic acid
• Synonyms: CIS-1-AMINO-INDAN-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 135053-20-2

CALCULATED PROPERTIES

• Acid pKa: 3.8167918
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2479483
• LogD (pH = 7.4): -1.2421067
• Log P: -1.2413629
• Molar Refractivity: 48.1981 cm^3
• Polarizability: 18.996162 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%