2-amino-1-(2,3-dihydro-1H-indol-1-yl)propan-1-one hydrochloride

• ChemBase ID: 48752
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: N1(C(=O)C(N)C)c2c(CC1)cccc2.Cl
• Canonical SMILES: O=C(N1CCc2c1cccc2)C(N)C.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c1-8(12)11(14)13-7-6-9-4-2-3-5-10(9)13;/h2-5,8H,6-7,12H2,1H3;1H
• InChIKey: RMRGKSSRCKOMRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2,3-dihydro-1H-indol-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(2,3-dihydroindol-1-yl)propan-1-one hydrochloride
• Synonyms: 2-amino-1-(2,3-dihydro-1H-indol-1-yl)propan-1-one hydrochloride; 2-Amino-1-(2,3-dihydro-1H-indol-1-yl)-1-propanone hydrochloride

Database IDs

• MDL Number: MFCD13562014
• PubChem SID: 162053515
• PubChem CID: 47003259

CALCULATED PROPERTIES

• Acid pKa: 18.766855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.78934
• LogD (pH = 7.4): -0.11921699
• Log P: 0.75954515
• Molar Refractivity: 55.2001 cm^3
• Polarizability: 21.526817 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Hydrophobicity(logP): 1.019

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%