7-{2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 153235
• Molecular Formular: C19H23ClN6O2
• Molecular Mass: 402.87792
• Monoisotopic Mass: 402.15710169
• SMILES: Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCN1CCN(CC1)c1ccccc1Cl
• Canonical SMILES: Clc1ccccc1N1CCN(CC1)CCn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C19H23ClN6O2/c1-22-17-16(18(27)23(2)19(22)28)26(13-21-17)12-9-24-7-10-25(11-8-24)15-6-4-3-5-14(15)20/h3-6,13H,7-12H2,1-2H3
• InChIKey: NIDVDYQCGWISJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 7-{2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl}-1,3-dimethylpurine-2,6-dione
• Synonyms: 7-[2-[4-(2-Chlorophenyl)piperazinyl]ethyl]-1,3-dimethylxanthine; 1H-Purine-2,6-dione, 7-[2-[4-(2-chlorophenyl)-1-piperazinyl]ethyl]-3,7-dihydro-1,3-dimethyl-; KMUP-1

Database IDs

• CAS Number: 81996-46-5
• MDL Number: MFCD18632548
• PubChem SID: 162247374
• PubChem CID: 10453764

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.40404978
• LogD (pH = 7.4): 1.6965724
• Log P: 1.8152834
• Molar Refractivity: 109.2037 cm^3
• Polarizability: 40.412575 Å^3
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥10 mg/mL
• Apperance: white to off-white powder

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 36-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Storage Temperature: room temp

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H23ClN6O2

DETAILS

Sigma Aldrich - K3894

Biochem/physiol Actions
KMUP-1 is a soluble guanylyl cyclase activator and PDE inhibitor.