3-cyclohexyl-1H,2H,3H,4H,5H,6H,7H-cyclopenta[d]pyrimidine-2,4-dione

• ChemBase ID: 157045
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C1CCC(CC1)n1c(=O)c2c([nH]c1=O)CCC2
• Canonical SMILES: O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1
• InChI: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
• InChIKey: ZTMKADLOSYKWCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-1H,2H,3H,4H,5H,6H,7H-cyclopenta[d]pyrimidine-2,4-dione
• IUPAC Traditional name: lenacil
• Synonyms: 3-Cyclohexyl-6,7-dihydro-1H-cyclopentapyrimidine-2,4-(3H,5H)-dione; Lenacil; 3-环己基-6,7-二氢-1H-环戊并嘧啶-2,4-(3H,5H)-二酮; 环草定

Database IDs

• CAS Number: 2164-08-1
• EC Number: 218-499-0
• MDL Number: MFCD00055395
• Beilstein Number: 751331
• PubChem SID: 162251182
• PubChem CID: 16559

CALCULATED PROPERTIES

• Acid pKa: 11.446146
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8240747
• LogD (pH = 7.4): 1.8240367
• Log P: 1.8240753
• Molar Refractivity: 64.7782 cm^3
• Polarizability: 24.679554 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: GY5875000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C13H18N2O2

DETAILS

Sigma Aldrich - 31112

Legal Information
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