3-amino-6,7-dichloro-2,3-dihydro-1H-indol-2-one hydrochloride

• ChemBase ID: 272677
• Molecular Formular: C8H7Cl3N2O
• Molecular Mass: 253.51298
• Monoisotopic Mass: 251.96239589
• SMILES: c12NC(=O)C(c1ccc(c2Cl)Cl)N.Cl
• Canonical SMILES: O=C1Nc2c(C1N)ccc(c2Cl)Cl.Cl
• InChI: InChI=1S/C8H6Cl2N2O.ClH/c9-4-2-1-3-6(11)8(13)12-7(3)5(4)10;/h1-2,6H,11H2,(H,12,13);1H
• InChIKey: VSJZQHWDPBECBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6,7-dichloro-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: 3-amino-6,7-dichloro-1,3-dihydroindol-2-one hydrochloride
• Synonyms: 3-amino-6,7-dichloro-2,3-dihydro-1H-indol-2-one hydrochloride

Database IDs

• MDL Number: MFCD18380740
• PubChem SID: 164328587
• PubChem CID: 50988661

CALCULATED PROPERTIES

• Acid pKa: 11.566101
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.40580398
• LogD (pH = 7.4): 1.1629785
• Log P: 1.4580992
• Molar Refractivity: 52.1902 cm^3
• Polarizability: 19.866297 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.489

Product Information

• Purity: 95%