2-(hydroxymethyl)-2,3,4,5,6,7-hexahydro-1H-isoindole-1,3-dione

• ChemBase ID: 138794
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C1CCC2=C(C1)C(=O)N(C2=O)CO
• Canonical SMILES: OCN1C(=O)C2=C(C1=O)CCCC2
• InChI: InChI=1S/C9H11NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h11H,1-5H2
• InChIKey: QQHOVRKETYPQHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-2,3,4,5,6,7-hexahydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(hydroxymethyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
• Synonyms: N-Hydroxymethyl-3,4,5,6-tetrahydrophthalimide; N-羟甲基-3,4,5,6-四氢邻苯二甲酰亚胺

Database IDs

• CAS Number: 4887-42-7
• EC Number: 225-500-8
• MDL Number: MFCD00051728
• PubChem SID: 162233045; 24874036
• PubChem CID: 78597

CALCULATED PROPERTIES

• Acid pKa: 13.9049225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22428447
• LogD (pH = 7.4): 0.22428434
• Log P: 0.22428447
• Molar Refractivity: 45.4639 cm^3
• Polarizability: 17.575394 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-85 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H11NO3