4-[(4,5-dihydro-1H-imidazol-2-yl)amino]butanoic acid

• ChemBase ID: 13065
• Molecular Formular: C7H13N3O2
• Molecular Mass: 171.19702
• Monoisotopic Mass: 171.10077667
• SMILES: O=C(O)CCCNC1=NCCN1
• Canonical SMILES: OC(=O)CCCNC1=NCCN1
• InChI: InChI=1S/C7H13N3O2/c11-6(12)2-1-3-8-7-9-4-5-10-7/h1-5H2,(H,11,12)(H2,8,9,10)
• InChIKey: YMSWNNBAZYUSOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4,5-dihydro-1H-imidazol-2-yl)amino]butanoic acid
• IUPAC Traditional name: 4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoic acid
• Synonyms: 4-(4,5-Dihydro-1H-imidazol-2-ylamino)butyric acid

Database IDs

• MDL Number: MFCD03724084
• PubChem SID: 160976372
• PubChem CID: 146916

CALCULATED PROPERTIES

• Acid pKa: 4.2059503
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2885354
• LogD (pH = 7.4): -2.2709885
• Log P: -2.2708757
• Molar Refractivity: 43.4598 cm^3
• Polarizability: 16.491938 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false