3-(decylamino)propanoic acid hydrochloride

• ChemBase ID: 237566
• Molecular Formular: C13H28ClNO2
• Molecular Mass: 265.81992
• Monoisotopic Mass: 265.18085682
• SMILES: C(=O)(CCNCCCCCCCCCC)O.Cl
• Canonical SMILES: CCCCCCCCCCNCCC(=O)O.Cl
• InChI: InChI=1S/C13H27NO2.ClH/c1-2-3-4-5-6-7-8-9-11-14-12-10-13(15)16;/h14H,2-12H2,1H3,(H,15,16);1H
• InChIKey: FFCVEDACWZBZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(decylamino)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(decylamino)propanoic acid hydrochloride
• Synonyms: 3-(decylamino)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD18082544
• PubChem SID: 164293476
• PubChem CID: 24201672

CALCULATED PROPERTIES

• Acid pKa: 3.9656603
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.031711
• LogD (pH = 7.4): 1.0416418
• Log P: 1.041623
• Molar Refractivity: 66.957 cm^3
• Polarizability: 26.708914 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.922

Product Information

• Purity: 95%