3-amino-1-(oxolan-2-ylmethyl)urea

• ChemBase ID: 264318
• Molecular Formular: C6H13N3O2
• Molecular Mass: 159.18632
• Monoisotopic Mass: 159.10077667
• SMILES: C(=O)(NCC1OCCC1)NN
• Canonical SMILES: NNC(=O)NCC1CCCO1
• InChI: InChI=1S/C6H13N3O2/c7-9-6(10)8-4-5-2-1-3-11-5/h5H,1-4,7H2,(H2,8,9,10)
• InChIKey: OKUPKNBPTNTTKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(oxolan-2-ylmethyl)urea
• IUPAC Traditional name: 3-amino-1-(oxolan-2-ylmethyl)urea
• Synonyms: 3-amino-1-(oxolan-2-ylmethyl)urea

Database IDs

• MDL Number: MFCD11212723
• PubChem SID: 164320228
• PubChem CID: 43164024

CALCULATED PROPERTIES

• Acid pKa: 12.794821
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0196892
• LogD (pH = 7.4): -1.0180669
• Log P: -1.0180445
• Molar Refractivity: 40.7781 cm^3
• Polarizability: 15.586494 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): -1.21

Product Information

• Purity: 95%