(4-aminocyclohexyl)urea hydrochloride

• ChemBase ID: 245800
• Molecular Formular: C7H16ClN3O
• Molecular Mass: 193.67444
• Monoisotopic Mass: 193.09818983
• SMILES: C(=O)(NC1CCC(N)CC1)N.Cl
• Canonical SMILES: NC1CCC(CC1)NC(=O)N.Cl
• InChI: InChI=1S/C7H15N3O.ClH/c8-5-1-3-6(4-2-5)10-7(9)11;/h5-6H,1-4,8H2,(H3,9,10,11);1H
• InChIKey: VYCWGXSOZANZSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-aminocyclohexyl)urea hydrochloride
• IUPAC Traditional name: 4-aminocyclohexylurea hydrochloride
• Synonyms: (4-aminocyclohexyl)urea hydrochloride

Database IDs

• PubChem SID: 164301710
• PubChem CID: 71757805

CALCULATED PROPERTIES

• Acid pKa: 15.629904
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -3.8572783
• LogD (pH = 7.4): -3.4040074
• Log P: -0.8344876
• Molar Refractivity: 42.3805 cm^3
• Polarizability: 16.778328 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.26

Product Information

• Purity: 95%