3-amino-1-[2-(pyridin-2-yl)ethyl]urea

• ChemBase ID: 264365
• Molecular Formular: C8H12N4O
• Molecular Mass: 180.20708
• Monoisotopic Mass: 180.10111102
• SMILES: C(=O)(NN)NCCc1ncccc1
• Canonical SMILES: NNC(=O)NCCc1ccccn1
• InChI: InChI=1S/C8H12N4O/c9-12-8(13)11-6-4-7-3-1-2-5-10-7/h1-3,5H,4,6,9H2,(H2,11,12,13)
• InChIKey: XUGGHQFBIXUNTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[2-(pyridin-2-yl)ethyl]urea
• IUPAC Traditional name: 3-amino-1-[2-(pyridin-2-yl)ethyl]urea
• Synonyms: 3-amino-1-[2-(pyridin-2-yl)ethyl]urea

Database IDs

• MDL Number: MFCD11212700
• PubChem SID: 164320275
• PubChem CID: 43163997

CALCULATED PROPERTIES

• Acid pKa: 12.4055
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.65698946
• LogD (pH = 7.4): -0.61195785
• Log P: -0.61134815
• Molar Refractivity: 49.1563 cm^3
• Polarizability: 18.73717 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): -1.524

Product Information

• Purity: 95%