3-amino-5-bromo-1-methyl-2,3-dihydro-1H-indol-2-one hydrochloride

• ChemBase ID: 272595
• Molecular Formular: C9H10BrClN2O
• Molecular Mass: 277.5455
• Monoisotopic Mass: 275.96650263
• SMILES: N1(C(=O)C(c2c1ccc(c2)Br)N)C.Cl
• Canonical SMILES: Brc1ccc2c(c1)C(N)C(=O)N2C.Cl
• InChI: InChI=1S/C9H9BrN2O.ClH/c1-12-7-3-2-5(10)4-6(7)8(11)9(12)13;/h2-4,8H,11H2,1H3;1H
• InChIKey: YUQWALAEWKUUGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-bromo-1-methyl-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: 3-amino-5-bromo-1-methyl-3H-indol-2-one hydrochloride
• Synonyms: 3-amino-5-bromo-1-methyl-2,3-dihydro-1H-indol-2-one hydrochloride

Database IDs

• MDL Number: MFCD18380726
• PubChem SID: 164328505
• PubChem CID: 50988484

CALCULATED PROPERTIES

• Acid pKa: 14.183175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0066359
• LogD (pH = 7.4): 0.5740368
• Log P: 0.88282865
• Molar Refractivity: 53.3193 cm^3
• Polarizability: 20.670698 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.179

Product Information

• Purity: 95%