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

• ChemBase ID: 16780
• Molecular Formular: C7H13N3O2
• Molecular Mass: 171.19702
• Monoisotopic Mass: 171.10077667
• SMILES: C1(=NCCN1)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC1=NCCN1
• InChI: InChI=1S/C7H13N3O2/c1-2-5(6(11)12)10-7-8-3-4-9-7/h5H,2-4H2,1H3,(H,11,12)(H2,8,9,10)
• InChIKey: KKZCHTCGNOOKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07391362
• PubChem SID: 160980087
• PubChem CID: 256337

CALCULATED PROPERTIES

• Acid pKa: 3.561747
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7092543
• LogD (pH = 7.4): -1.7052116
• Log P: -1.7052765
• Molar Refractivity: 43.0233 cm^3
• Polarizability: 16.491938 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false