3-amino-7-chloro-2,3-dihydro-1H-indol-2-one hydrochloride

• ChemBase ID: 55472
• Molecular Formular: C8H8Cl2N2O
• Molecular Mass: 219.06792
• Monoisotopic Mass: 218.00136825
• SMILES: N1C(=O)C(c2c1c(Cl)ccc2)N.Cl
• Canonical SMILES: O=C1Nc2c(C1N)cccc2Cl.Cl
• InChI: InChI=1S/C8H7ClN2O.ClH/c9-5-3-1-2-4-6(10)8(12)11-7(4)5;/h1-3,6H,10H2,(H,11,12);1H
• InChIKey: DHQZTWWGLTVEDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-7-chloro-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: 3-amino-7-chloro-1,3-dihydroindol-2-one hydrochloride
• Synonyms: 3-Amino-7-chloro-1,3-dihydro-2H-indol-2-one hydrochloride

Database IDs

• MDL Number: MFCD18205911
• PubChem SID: 162060235
• PubChem CID: 56773583

CALCULATED PROPERTIES

• Acid pKa: 11.678545
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0401034
• LogD (pH = 7.4): 0.54243577
• Log P: 0.85405463
• Molar Refractivity: 47.3854 cm^3
• Polarizability: 17.904299 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false