2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)acetamide hydrate hydrochloride

• ChemBase ID: 155639
• Molecular Formular: C17H20ClN3O3
• Molecular Mass: 349.812
• Monoisotopic Mass: 349.1193192
• SMILES: CN(C)CC(=O)Nc1ccc2c(c1)c1ccccc1c(=O)[nH]2.O.Cl
• Canonical SMILES: CN(CC(=O)Nc1ccc2c(c1)c1ccccc1c(=O)[nH]2)C.O.Cl
• InChI: InChI=1S/C17H17N3O2.ClH.H2O/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15;;/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22);1H;1H2
• InChIKey: YCALIZUKAFUQCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)acetamide hydrate hydrochloride
• IUPAC Traditional name: 2-(dimethylamino)-N-(6-oxo-5H-phenanthridin-2-yl)acetamide hydrate hydrochloride
• Synonyms: N-(6-Oxo-5,6-dihydrophenanthridin-2-yl)-(N,N-dimethylamino)acetamide hydrochloride; PJ-34 hydrochloride hydrate

Database IDs

• CAS Number: 344458-15-7
• PubChem SID: 24898531; 162249777
• PubChem CID: 16219859

CALCULATED PROPERTIES

• Acid pKa: 11.072413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20662205
• LogD (pH = 7.4): 1.6714664
• Log P: 1.868319
• Molar Refractivity: 88.9617 cm^3
• Polarizability: 33.663055 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble22 mg/mL
• Apperance: white to yellow powder

Safety Information

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

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C17H17N3O2 · HCl · xH2O

DETAILS

Sigma Aldrich - P4365

Biochem/physiol Actions
PJ-34 is a potent poly(ADP-ribose) polymerase (PARP) inhibitor.