3-amino-1-[3-(1H-imidazol-1-yl)propyl]urea

• ChemBase ID: 264233
• Molecular Formular: C7H13N5O
• Molecular Mass: 183.21102
• Monoisotopic Mass: 183.11201006
• SMILES: n1cn(cc1)CCCNC(=O)NN
• Canonical SMILES: NNC(=O)NCCCn1cncc1
• InChI: InChI=1S/C7H13N5O/c8-11-7(13)10-2-1-4-12-5-3-9-6-12/h3,5-6H,1-2,4,8H2,(H2,10,11,13)
• InChIKey: WOUBOZRCMHNCTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[3-(1H-imidazol-1-yl)propyl]urea
• IUPAC Traditional name: 3-amino-1-[3-(imidazol-1-yl)propyl]urea
• Synonyms: 3-amino-1-[3-(1H-imidazol-1-yl)propyl]urea

Database IDs

• MDL Number: MFCD11212688
• PubChem SID: 164320143
• PubChem CID: 43163983

CALCULATED PROPERTIES

• Acid pKa: 12.584432
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.0042295
• LogD (pH = 7.4): -1.5384374
• Log P: -1.4697468
• Molar Refractivity: 49.3293 cm^3
• Polarizability: 18.324978 Å^3
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.689

Product Information

• Purity: 95%