octahydro-1H-pyrrolo[3,4-c]pyridine-1,3-dione hydrochloride

• ChemBase ID: 236560
• Molecular Formular: C7H11ClN2O2
• Molecular Mass: 190.62744
• Monoisotopic Mass: 190.05090528
• SMILES: N1C(=O)C2C(C1=O)CCNC2.Cl
• Canonical SMILES: O=C1NC(=O)C2C1CNCC2.Cl
• InChI: InChI=1S/C7H10N2O2.ClH/c10-6-4-1-2-8-3-5(4)7(11)9-6;/h4-5,8H,1-3H2,(H,9,10,11);1H
• InChIKey: TXXYBPKPUWKNGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-1H-pyrrolo[3,4-c]pyridine-1,3-dione hydrochloride
• IUPAC Traditional name: hexahydro-2H-pyrrolo[3,4-c]pyridine-1,3-dione hydrochloride
• Synonyms: octahydro-1H-pyrrolo[3,4-c]pyridine-1,3-dione hydrochloride

Database IDs

• MDL Number: MFCD22196604
• PubChem SID: 164292470
• PubChem CID: 71755735

CALCULATED PROPERTIES

• Acid pKa: 10.182987
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.523357
• LogD (pH = 7.4): -3.5136333
• Log P: -1.7059131
• Molar Refractivity: 37.9056 cm^3
• Polarizability: 15.029649 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): -1.564

Product Information

• Purity: 95%