2-(2,3-dihydro-1H-indol-1-yl)propanoic acid hydrochloride

• ChemBase ID: 263771
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: N1(c2c(CC1)cccc2)C(C(=O)O)C.Cl
• Canonical SMILES: OC(=O)C(N1CCc2c1cccc2)C.Cl
• InChI: InChI=1S/C11H13NO2.ClH/c1-8(11(13)14)12-7-6-9-4-2-3-5-10(9)12;/h2-5,8H,6-7H2,1H3,(H,13,14);1H
• InChIKey: SHONVKAPZDOBCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-indol-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-(2,3-dihydroindol-1-yl)propanoic acid hydrochloride
• Synonyms: 2-(2,3-dihydro-1H-indol-1-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11615560
• PubChem SID: 164319681
• PubChem CID: 45792417

CALCULATED PROPERTIES

• Acid pKa: 4.484427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.113593
• LogD (pH = 7.4): -0.6536767
• Log P: 2.1679258
• Molar Refractivity: 54.3747 cm^3
• Polarizability: 20.381613 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.264

Product Information

• Purity: 95%