5-(2-ethoxyphenyl)-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase ID: 146182
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: CCCc1c2c(c(=O)[nH]c(n2)c2ccccc2OCC)n(n1)C
• Canonical SMILES: CCCc1nn(c2c1nc([nH]c2=O)c1ccccc1OCC)C
• InChI: InChI=1S/C17H20N4O2/c1-4-8-12-14-15(21(3)20-12)17(22)19-16(18-14)11-9-6-7-10-13(11)23-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19,22)
• InChIKey: MXQUEDUMKWBYHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-ethoxyphenyl)-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC Traditional name: 5-(2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
• Synonyms: UK 088800; “Imidazosagatriazinone”; 5-(2-Ethoxyphenyl)-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one; 5-(2-Ethoxyphenyl)-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]-7-pyrimidinone; 5-(2-乙氧基苯基)-1-甲基-3-n-丙基-1,6-二氢-7H-吡唑并[4,3-d]-7-嘧啶酮

Database IDs

• CAS Number: 139756-21-1
• MDL Number: MFCD03093929
• PubChem SID: 162240381; 24877561
• PubChem CID: 899745

CALCULATED PROPERTIES

• Acid pKa: 10.925927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.451086
• LogD (pH = 7.4): 2.4509728
• Log P: 2.4510875
• Molar Refractivity: 101.8725 cm^3
• Polarizability: 32.957863 Å^3
• Polar Surface Area: 68.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 138-140°C; 141-145 °C(lit.)

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... PDE5A(8654)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C17H20N4O2

DETAILS

Sigma Aldrich - 535524

Packaging
10 g in glass bottle

Toronto Research Chemicals - E892725

Sildenafil impurity.