(1,2,3,4-tetrahydronaphthalen-1-yl)urea

• ChemBase ID: 262606
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: C(=O)(NC1c2c(CCC1)cccc2)N
• Canonical SMILES: NC(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C11H14N2O/c12-11(14)13-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7H2,(H3,12,13,14)
• InChIKey: PLSFSIDDNZKALV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4-tetrahydronaphthalen-1-yl)urea
• IUPAC Traditional name: 1,2,3,4-tetrahydronaphthalen-1-ylurea
• Synonyms: 1,2,3,4-tetrahydronaphthalen-1-ylurea

Database IDs

• MDL Number: MFCD12145217
• PubChem SID: 164318516
• PubChem CID: 13037020

CALCULATED PROPERTIES

• Acid pKa: 15.323956
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.5731082
• LogD (pH = 7.4): 1.5731082
• Log P: 1.5731082
• Molar Refractivity: 54.8337 cm^3
• Polarizability: 21.067467 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 1.707

Product Information

• Purity: 95%