hexyl 5-amino-4-oxopentanoate hydrochloride

• ChemBase ID: 78469
• Molecular Formular: C11H22ClNO3
• Molecular Mass: 251.75028
• Monoisotopic Mass: 251.12882125
• SMILES: NCC(=O)CCC(=O)OCCCCCC.Cl
• Canonical SMILES: CCCCCCOC(=O)CCC(=O)CN.Cl
• InChI: InChI=1S/C11H21NO3.ClH/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12;/h2-9,12H2,1H3;1H
• InChIKey: LZYXPFZBAZTOCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl 5-amino-4-oxopentanoate hydrochloride
• IUPAC Traditional name: hexyl 5-amino-4-oxopentanoate hydrochloride
• Synonyms: 5-Aminolevulinic acid hexylester hydrochloride; Hexyl 5-amino-4-oxopentanoate hydrochloride

Database IDs

• CAS Number: 140898-91-5
• MDL Number: MFCD03695491
• PubChem SID: 162043236
• PubChem CID: 6433082

CALCULATED PROPERTIES

• Acid pKa: 16.106749
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8910192
• LogD (pH = 7.4): 0.79681027
• Log P: 1.3659431
• Molar Refractivity: 58.2925 cm^3
• Polarizability: 23.36339 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Hygroscopic/Light Sensitive/Keep Cold under -15C