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

• ChemBase ID: 269574
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C1(c2c(CC1)cccc2)(C(=O)O)N(C)C.Cl
• Canonical SMILES: CN(C1(CCc2c1cccc2)C(=O)O)C.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c1-13(2)12(11(14)15)8-7-9-5-3-4-6-10(9)12;/h3-6H,7-8H2,1-2H3,(H,14,15);1H
• InChIKey: CQOGHAZSKGBZPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16990664
• PubChem SID: 164325484
• PubChem CID: 50988473

CALCULATED PROPERTIES

• Acid pKa: 1.5616243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.56524765
• LogD (pH = 7.4): -0.5666918
• Log P: -0.5652603
• Molar Refractivity: 58.3059 cm^3
• Polarizability: 22.675385 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 2.87

Product Information

• Purity: 95%