3-(2-methylcyclohexyl)-1-phenylurea

• ChemBase ID: 157939
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: CC1CCCCC1NC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)NC1CCCCC1C
• InChI: InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17)
• InChIKey: JXVIIQLNUPXOII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylcyclohexyl)-1-phenylurea
• IUPAC Traditional name: siduron
• Synonyms: 1-(2-Methylcyclohexyl)-3-phenylurea; Siduron; 1-(2-甲基环己基)-3-苯基脲; 环草隆

Database IDs

• CAS Number: 1982-49-6
• EC Number: 217-844-2
• MDL Number: MFCD00072453
• Beilstein Number: 2725940
• PubChem SID: 162252075; 24861193; 24899196
• PubChem CID: 16116

CALCULATED PROPERTIES

• Acid pKa: 13.56325
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.26533
• LogD (pH = 7.4): 3.2653298
• Log P: 3.26533
• Molar Refractivity: 69.9802 cm^3
• Polarizability: 26.665226 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: YT7350000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38-52/53
• Safety Statements: 26-61
• 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 ... EPHX2(2053)mouse ... Ephx2(13850)

Product Information

• Grade: PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C14H20N2O

DETAILS

Sigma Aldrich - 34373

Legal Information
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