(4-aminocyclohexanecarbonyl)urea hydrochloride

• ChemBase ID: 237869
• Molecular Formular: C8H16ClN3O2
• Molecular Mass: 221.68454
• Monoisotopic Mass: 221.09310445
• SMILES: N(C(=O)C1CCC(N)CC1)C(=O)N.Cl
• Canonical SMILES: NC1CCC(CC1)C(=O)NC(=O)N.Cl
• InChI: InChI=1S/C8H15N3O2.ClH/c9-6-3-1-5(2-4-6)7(12)11-8(10)13;/h5-6H,1-4,9H2,(H3,10,11,12,13);1H
• InChIKey: OGZPPCBIURUGDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-aminocyclohexanecarbonyl)urea hydrochloride
• IUPAC Traditional name: 4-aminocyclohexanecarbonylurea hydrochloride
• Synonyms: (4-aminocyclohexyl)carbonylurea hydrochloride

Database IDs

• MDL Number: MFCD22375291
• PubChem SID: 164293779
• PubChem CID: 71756034

CALCULATED PROPERTIES

• Acid pKa: 11.770138
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.7781587
• LogD (pH = 7.4): -3.326093
• Log P: -0.8817049
• Molar Refractivity: 47.2377 cm^3
• Polarizability: 18.72639 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.99

Product Information

• Purity: 95%