5-bromo-1-methyl-2,3-dihydro-1H-indole

• ChemBase ID: 77466
• Molecular Formular: C9H10BrN
• Molecular Mass: 212.0864
• Monoisotopic Mass: 210.99966133
• SMILES: N1(c2c(cc(cc2)Br)CC1)C
• Canonical SMILES: Brc1ccc2c(c1)CCN2C
• InChI: InChI=1S/C9H10BrN/c1-11-5-4-7-6-8(10)2-3-9(7)11/h2-3,6H,4-5H2,1H3
• InChIKey: YIRSVRZXIXHOSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-methyl-2,3-dihydro-1H-indole
• IUPAC Traditional name: 5-bromo-1-methyl-2,3-dihydroindole
• Synonyms: 5-Bromo-2,3-dihydro-1-methyl-1H-indole; 5-Bromo-1-methylindoline

Database IDs

• CAS Number: 99848-78-9
• MDL Number: MFCD09817498
• PubChem SID: 162042338
• PubChem CID: 19361435

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8818471
• LogD (pH = 7.4): 2.8898282
• Log P: 2.8899307
• Molar Refractivity: 51.419 cm^3
• Polarizability: 18.935787 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Irritant

Product Information

• Purity: 90%