5-amino-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 145453
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: CN1C(=O)c2ccc(cc2C1=O)N
• Canonical SMILES: Nc1ccc2c(c1)C(=O)N(C2=O)C
• InChI: InChI=1S/C9H8N2O2/c1-11-8(12)6-3-2-5(10)4-7(6)9(11)13/h2-4H,10H2,1H3
• InChIKey: KMEBUNSLFRQSEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 5-amino-2-methylisoindole-1,3-dione
• Synonyms: 4-Amino-N-methylphthalimide; 5-Amino-2-methylisoindoline-1,3-dione; 5-Amino-2-methyl-isoindole-1,3-dione; N-甲基-4-氨基邻苯二甲酰亚胺

Database IDs

• CAS Number: 2257-85-4; 2307-00-8
• MDL Number: MFCD00012081
• PubChem SID: 162239659; 24854888
• PubChem CID: 726931

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08799001
• LogD (pH = 7.4): 0.08817084
• Log P: 0.08817315
• Molar Refractivity: 48.9119 cm^3
• Polarizability: 17.152279 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246-248 °C(lit.); 247 - 249°C
• Hydrophobicity(logP): 0.797

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C9H8N2O2

DETAILS

Sigma Aldrich - 247715

Packaging
1 g in glass bottle