1-(4-aminobutyl)guanidine

• ChemBase ID: 125653
• Molecular Formular: C5H14N4
• Molecular Mass: 130.19146
• Monoisotopic Mass: 130.12184647
• SMILES: NCCCCNC(=N)N
• Canonical SMILES: NCCCCNC(=N)N
• InChI: InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
• InChIKey: QYPPJABKJHAVHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminobutyl)guanidine
• IUPAC Traditional name: agmatine
• Synonyms: Agmatine

Database IDs

• CAS Number: 306-60-5
• EC Number: 206-187-7
• PubChem SID: 162220003
• PubChem CID: 199
• CHEBI ID: 17431
• CHEMBL: 58343
• Chemspider ID: 194
• KEGG ID: C00179
• MeSH Name: Agmatine
• Wikipedia Title: Agmatine

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -6.6034675
• LogD (pH = 7.4): -5.886967
• Log P: -1.1788911
• Molar Refractivity: 48.0932 cm^3
• Polarizability: 14.466821 Å^3
• Polar Surface Area: 87.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 281°C
• Density: 1.2 g/ml
• Partition Coefficient: -1.423