1-(methylamino)-2,3-dihydro-1H-indene-1-carboxylic acid

• ChemBase ID: 269610
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: C1(c2c(CC1)cccc2)(C(=O)O)NC
• Canonical SMILES: CNC1(CCc2c1cccc2)C(=O)O
• InChI: InChI=1S/C11H13NO2/c1-12-11(10(13)14)7-6-8-4-2-3-5-9(8)11/h2-5,12H,6-7H2,1H3,(H,13,14)
• InChIKey: YZKMLPSEFBTHNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methylamino)-2,3-dihydro-1H-indene-1-carboxylic acid
• IUPAC Traditional name: 1-(methylamino)-2,3-dihydroindene-1-carboxylic acid
• Synonyms: 1-(methylamino)-2,3-dihydro-1H-indene-1-carboxylic acid

Database IDs

• MDL Number: MFCD12047819
• PubChem SID: 164325520
• PubChem CID: 43753634

CALCULATED PROPERTIES

• Acid pKa: 1.7761444
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.68933916
• LogD (pH = 7.4): -0.690723
• Log P: -0.68933266
• Molar Refractivity: 53.0112 cm^3
• Polarizability: 20.83442 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 2.578

Product Information

• Purity: 95%