3-(aminomethyl)-1,3-dihydro-2-benzofuran-1-one hydrochloride

• ChemBase ID: 160315
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: c1ccc2c(c1)C(=O)OC2CN.Cl
• Canonical SMILES: NCC1OC(=O)c2c1cccc2.Cl
• InChI: InChI=1S/C9H9NO2.ClH/c10-5-8-6-3-1-2-4-7(6)9(11)12-8;/h1-4,8H,5,10H2;1H
• InChIKey: XANVOYITPANLGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-1,3-dihydro-2-benzofuran-1-one hydrochloride
• IUPAC Traditional name: 3-(aminomethyl)-3H-2-benzofuran-1-one hydrochloride
• Synonyms: 3-(Aminomethyl)-1(3H)-isobenzofuranone Hydrochloride; 3-(Aminomethyl)phthalide Hydrochloride; 3-Aminomethylphthalide, Hydrochloride

Database IDs

• CAS Number: 35690-69-8
• PubChem SID: 162254450
• PubChem CID: 12523023

CALCULATED PROPERTIES

• Acid pKa: 14.970602
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0080817
• LogD (pH = 7.4): -0.5020416
• Log P: 0.79073334
• Molar Refractivity: 44.2579 cm^3
• Polarizability: 17.379503 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 260-262°C (dec.)

Safety Information

• Storage Condition: Refrigerator