1-methyl-2,3-dihydro-1H-isoindole

• ChemBase ID: 285647
• Molecular Formular: C9H11N
• Molecular Mass: 133.19034
• Monoisotopic Mass: 133.08914936
• SMILES: N1C(c2c(C1)cccc2)C
• Canonical SMILES: CC1NCc2c1cccc2
• InChI: InChI=1S/C9H11N/c1-7-9-5-3-2-4-8(9)6-10-7/h2-5,7,10H,6H2,1H3
• InChIKey: UWMCJDIBDVFVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 1-methyl-2,3-dihydro-1H-isoindole
• Synonyms: 1-methyl-2,3-dihydro-1H-isoindole; 1-methylisoindoline

Database IDs

• CAS Number: 127797-12-0
• MDL Number: MFCD19217190
• PubChem SID: 180671178
• PubChem CID: 14491714

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4788831
• LogD (pH = 7.4): -0.4132973
• Log P: 1.699397
• Molar Refractivity: 42.2794 cm^3
• Polarizability: 16.691422 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.555

Product Information

• Purity: 95%; 98%