1-phenyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)urea

• ChemBase ID: 272818
• Molecular Formular: C16H17N3O
• Molecular Mass: 267.32568
• Monoisotopic Mass: 267.13716218
• SMILES: C(=O)(Nc1c2c(CNCC2)ccc1)Nc1ccccc1
• Canonical SMILES: O=C(Nc1cccc2c1CCNC2)Nc1ccccc1
• InChI: InChI=1S/C16H17N3O/c20-16(18-13-6-2-1-3-7-13)19-15-8-4-5-12-11-17-10-9-14(12)15/h1-8,17H,9-11H2,(H2,18,19,20)
• InChIKey: LVJUMRRTDBONLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12719339
• PubChem SID: 164328728
• PubChem CID: 43808497

CALCULATED PROPERTIES

• Acid pKa: 11.521321
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.30030718
• LogD (pH = 7.4): 1.2013277
• Log P: 2.7168925
• Molar Refractivity: 82.6104 cm^3
• Polarizability: 30.329453 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.463

Product Information

• Purity: 95%