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

• ChemBase ID: 263891
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C1(c2c(CC1)cccc2)(C(=O)O)N
• Canonical SMILES: OC(=O)C1(N)CCc2c1cccc2
• InChI: InChI=1S/C10H11NO2/c11-10(9(12)13)6-5-7-3-1-2-4-8(7)10/h1-4H,5-6,11H2,(H,12,13)
• InChIKey: HTTPGMNPPMMMOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-2,3-dihydro-1H-indene-1-carboxylic acid
• IUPAC Traditional name: 1-amino-2,3-dihydroindene-1-carboxylic acid
• Synonyms: 1-amino-2,3-dihydro-1H-indene-1-carboxylic acid; 1-AMINOINDAN-1-CARBOXYLIC ACID

Database IDs

• CAS Number: 3927-71-7
• MDL Number: MFCD00800595
• PubChem SID: 164319801
• PubChem CID: 233810

CALCULATED PROPERTIES

• Acid pKa: 2.1240067
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9126689
• LogD (pH = 7.4): -0.920614
• Log P: -0.9127906
• Molar Refractivity: 48.2366 cm^3
• Polarizability: 18.99448 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.194

Product Information

• Purity: 95%; 98%