(4-aminobutanoyl)urea hydrochloride

• ChemBase ID: 238361
• Molecular Formular: C5H12ClN3O2
• Molecular Mass: 181.62068
• Monoisotopic Mass: 181.06180432
• SMILES: N(C(=O)N)C(=O)CCCN.Cl
• Canonical SMILES: NCCCC(=O)NC(=O)N.Cl
• InChI: InChI=1S/C5H11N3O2.ClH/c6-3-1-2-4(9)8-5(7)10;/h1-3,6H2,(H3,7,8,9,10);1H
• InChIKey: NZNSYMHXNAFKMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-aminobutanoyl)urea hydrochloride
• IUPAC Traditional name: 4-aminobutanoylurea hydrochloride
• Synonyms: (4-aminobutanoyl)urea hydrochloride

Database IDs

• MDL Number: MFCD22375377
• PubChem SID: 164294271
• PubChem CID: 71756156

CALCULATED PROPERTIES

• Acid pKa: 11.80085
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.7949495
• LogD (pH = 7.4): -4.302661
• Log P: -1.8881805
• Molar Refractivity: 35.5226 cm^3
• Polarizability: 13.9598465 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): -1.173

Product Information

• Purity: 95%