(1,2,3,4-tetrahydroquinolin-5-yl)urea

• ChemBase ID: 242614
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: C(=O)(Nc1c2c(NCCC2)ccc1)N
• Canonical SMILES: NC(=O)Nc1cccc2c1CCCN2
• InChI: InChI=1S/C10H13N3O/c11-10(14)13-9-5-1-4-8-7(9)3-2-6-12-8/h1,4-5,12H,2-3,6H2,(H3,11,13,14)
• InChIKey: BAQVAVWCZWEQSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4-tetrahydroquinolin-5-yl)urea
• IUPAC Traditional name: 1,2,3,4-tetrahydroquinolin-5-ylurea
• Synonyms: (1,2,3,4-tetrahydroquinolin-5-yl)urea

Database IDs

• MDL Number: MFCD09811500
• PubChem SID: 164298524
• PubChem CID: 20114696

CALCULATED PROPERTIES

• Acid pKa: 13.762084
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.7810154
• LogD (pH = 7.4): 0.83392745
• Log P: 0.8346459
• Molar Refractivity: 57.7021 cm^3
• Polarizability: 20.363235 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.888

Product Information

• Purity: 95%