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

• ChemBase ID: 30417
• Molecular Formular: C6H12ClN3O2
• Molecular Mass: 193.63138
• Monoisotopic Mass: 193.06180432
• SMILES: C1(=NCCN1)NC(C(=O)O)C.Cl
• Canonical SMILES: OC(=O)C(NC1=NCCN1)C.Cl
• InChI: InChI=1S/C6H11N3O2.ClH/c1-4(5(10)11)9-6-7-2-3-8-6;/h4H,2-3H2,1H3,(H,10,11)(H2,7,8,9);1H
• InChIKey: IOUVGWNTBUKHKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506445
• PubChem SID: 160993724
• PubChem CID: 46736400

CALCULATED PROPERTIES

• Acid pKa: 3.464936
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.230956
• LogD (pH = 7.4): -2.2277255
• Log P: -2.2277668
• Molar Refractivity: 38.4993 cm^3
• Polarizability: 14.673472 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false