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

• ChemBase ID: 278093
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)O)N(C)C.Cl
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)O)C.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c1-13(2)12(11(14)15)7-9-5-3-4-6-10(9)8-12;/h3-6H,7-8H2,1-2H3,(H,14,15);1H
• InChIKey: KRDKKIHHZCDTCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982498
• PubChem SID: 164334003
• PubChem CID: 53536976

CALCULATED PROPERTIES

• Acid pKa: 1.7017112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.721598
• LogD (pH = 7.4): -0.72194016
• Log P: -0.72156984
• Molar Refractivity: 58.4599 cm^3
• Polarizability: 22.679304 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 2.874

Product Information

• Purity: 95%