(3-aminopropyl)urea hydrochloride

• ChemBase ID: 237618
• Molecular Formular: C4H12ClN3O
• Molecular Mass: 153.61058
• Monoisotopic Mass: 153.0668897
• SMILES: C(=O)(NCCCN)N.Cl
• Canonical SMILES: NCCCNC(=O)N.Cl
• InChI: InChI=1S/C4H11N3O.ClH/c5-2-1-3-7-4(6)8;/h1-3,5H2,(H3,6,7,8);1H
• InChIKey: SBKXMLSHABYAAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopropyl)urea hydrochloride
• IUPAC Traditional name: 3-aminopropylurea hydrochloride
• Synonyms: (3-aminopropyl)urea hydrochloride

Database IDs

• MDL Number: MFCD22375240
• PubChem SID: 164293528
• PubChem CID: 71755966

CALCULATED PROPERTIES

• Acid pKa: 15.775203
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -4.885716
• LogD (pH = 7.4): -4.1616087
• Log P: -1.8771819
• Molar Refractivity: 30.8545 cm^3
• Polarizability: 11.997564 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): -1.389

Product Information

• Purity: 95%