4-(2,3-dihydro-1H-indol-1-yl)butanoic acid hydrochloride

• ChemBase ID: 15586
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: c1ccc2c(c1)N(CC2)CCCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCCN1CCc2c1cccc2.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c14-12(15)6-3-8-13-9-7-10-4-1-2-5-11(10)13;/h1-2,4-5H,3,6-9H2,(H,14,15);1H
• InChIKey: NYTZEWLNJJOCDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-indol-1-yl)butanoic acid hydrochloride
• IUPAC Traditional name: 4-(2,3-dihydroindol-1-yl)butanoic acid hydrochloride
• Synonyms: 4-(2,3-Dihydro-1H-indol-1-yl)butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD06800576
• PubChem SID: 160978893
• PubChem CID: 45074984

CALCULATED PROPERTIES

• Acid pKa: 4.4810824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2771134
• LogD (pH = 7.4): -0.40760908
• Log P: 1.4969804
• Molar Refractivity: 59.3352 cm^3
• Polarizability: 22.220913 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false