3-amino-1-(cyclopropylmethyl)urea

• ChemBase ID: 264371
• Molecular Formular: C5H11N3O
• Molecular Mass: 129.16034
• Monoisotopic Mass: 129.09021199
• SMILES: C(=O)(NCC1CC1)NN
• Canonical SMILES: NNC(=O)NCC1CC1
• InChI: InChI=1S/C5H11N3O/c6-8-5(9)7-3-4-1-2-4/h4H,1-3,6H2,(H2,7,8,9)
• InChIKey: CYSBNZFHSKCRIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(cyclopropylmethyl)urea
• IUPAC Traditional name: 3-amino-1-(cyclopropylmethyl)urea
• Synonyms: 3-amino-1-(cyclopropylmethyl)urea

Database IDs

• MDL Number: MFCD11212750
• PubChem SID: 164320281
• PubChem CID: 43164048

CALCULATED PROPERTIES

• Acid pKa: 12.991358
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.65770197
• LogD (pH = 7.4): -0.6560781
• Log P: -0.6560562
• Molar Refractivity: 34.4654 cm^3
• Polarizability: 13.01879 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): -1.151

Product Information

• Purity: 95%