(3-aminopropanoyl)urea hydrochloride

• ChemBase ID: 286205
• Molecular Formular: C4H10ClN3O2
• Molecular Mass: 167.5941
• Monoisotopic Mass: 167.04615426
• SMILES: N(C(=O)N)C(=O)CCN.Cl
• Canonical SMILES: NCCC(=O)NC(=O)N.Cl
• InChI: InChI=1S/C4H9N3O2.ClH/c5-2-1-3(8)7-4(6)9;/h1-2,5H2,(H3,6,7,8,9);1H
• InChIKey: JAAOOXQYURVLJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopropanoyl)urea hydrochloride
• IUPAC Traditional name: 3-aminopropanoylurea hydrochloride
• Synonyms: (3-aminopropanoyl)urea hydrochloride

Database IDs

• MDL Number: MFCD21602742
• PubChem SID: 180671736
• PubChem CID: 72159131

CALCULATED PROPERTIES

• Acid pKa: 11.783085
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -5.05325
• LogD (pH = 7.4): -4.1389184
• Log P: -2.0623426
• Molar Refractivity: 30.7676 cm^3
• Polarizability: 12.142224 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): -1.495

Product Information

• Purity: 95%