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

• ChemBase ID: 114841
• Molecular Formular: C9H10BrN
• Molecular Mass: 212.0864
• Monoisotopic Mass: 210.99966133
• SMILES: N1c2c(CC1C)cc(cc2)Br
• Canonical SMILES: CC1Nc2c(C1)cc(cc2)Br
• InChI: InChI=1S/C9H10BrN/c1-6-4-7-5-8(10)2-3-9(7)11-6/h2-3,5-6,11H,4H2,1H3
• InChIKey: NSBOZWGQLGHLQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99847-70-8
• MDL Number: MFCD08692085
• PubChem SID: 162101076
• PubChem CID: 11984030

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6397352
• LogD (pH = 7.4): 2.6708288
• Log P: 2.67124
• Molar Refractivity: 51.603 cm^3
• Polarizability: 18.936176 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.756

Product Information

• Purity: 95+%