3-amino-1,5-dimethyl-2,3-dihydro-1H-indol-2-one dihydrochloride

• ChemBase ID: 273371
• Molecular Formular: C10H14Cl2N2O
• Molecular Mass: 249.13696
• Monoisotopic Mass: 248.04831844
• SMILES: N1(C(=O)C(c2c1ccc(c2)C)N)C.Cl.Cl
• Canonical SMILES: Cc1ccc2c(c1)C(N)C(=O)N2C.Cl.Cl
• InChI: InChI=1S/C10H12N2O.2ClH/c1-6-3-4-8-7(5-6)9(11)10(13)12(8)2;;/h3-5,9H,11H2,1-2H3;2*1H
• InChIKey: FYYXADPKTWFPHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,5-dimethyl-2,3-dihydro-1H-indol-2-one dihydrochloride
• IUPAC Traditional name: 3-amino-1,5-dimethyl-3H-indol-2-one dihydrochloride
• Synonyms: 3-amino-1,5-dimethyl-2,3-dihydro-1H-indol-2-one dihydrochloride

Database IDs

• MDL Number: MFCD18483329
• PubChem SID: 164329281
• PubChem CID: 54592819

CALCULATED PROPERTIES

• Acid pKa: 14.513743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3665632
• LogD (pH = 7.4): 0.2564385
• Log P: 0.6274974
• Molar Refractivity: 50.7377 cm^3
• Polarizability: 19.602156 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.815

Product Information

• Purity: 95%