6-[(4,5-dihydro-1H-imidazol-2-yl)amino]hexanoic acid hydrochloride

• ChemBase ID: 30236
• Molecular Formular: C9H18ClN3O2
• Molecular Mass: 235.71112
• Monoisotopic Mass: 235.10875451
• SMILES: C1(=NCCN1)NCCCCCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCCCCNC1=NCCN1.Cl
• InChI: InChI=1S/C9H17N3O2.ClH/c13-8(14)4-2-1-3-5-10-9-11-6-7-12-9;/h1-7H2,(H,13,14)(H2,10,11,12);1H
• InChIKey: XPQSVUYEJHPXCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4,5-dihydro-1H-imidazol-2-yl)amino]hexanoic acid hydrochloride
• IUPAC Traditional name: 6-(4,5-dihydro-1H-imidazol-2-ylamino)hexanoic acid hydrochloride
• Synonyms: 6-(4,5-Dihydro-1H-imidazol-2-ylamino)-hexanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11506423
• PubChem SID: 160993543
• PubChem CID: 46736377

CALCULATED PROPERTIES

• Acid pKa: 4.0433297
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3939499
• LogD (pH = 7.4): -1.3817914
• Log P: -1.3817697
• Molar Refractivity: 52.6618 cm^3
• Polarizability: 20.141571 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false