(isoquinolin-5-yl)urea

• ChemBase ID: 263746
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: C(=O)(Nc1c2c(cncc2)ccc1)N
• Canonical SMILES: NC(=O)Nc1cccc2c1ccnc2
• InChI: InChI=1S/C10H9N3O/c11-10(14)13-9-3-1-2-7-6-12-5-4-8(7)9/h1-6H,(H3,11,13,14)
• InChIKey: VLTBIKSCTKKEOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (isoquinolin-5-yl)urea
• IUPAC Traditional name: isoquinolin-5-ylurea
• Synonyms: isoquinolin-5-ylurea

Database IDs

• MDL Number: MFCD12065102
• PubChem SID: 164319656
• PubChem CID: 43435948

CALCULATED PROPERTIES

• Acid pKa: 13.033416
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5917891
• LogD (pH = 7.4): 0.64842916
• Log P: 0.649215
• Molar Refractivity: 53.891 cm^3
• Polarizability: 21.116339 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284 - 286°C
• Hydrophobicity(logP): 1.251

Product Information

• Purity: 95%