4-(decylamino)butanoic acid hydrochloride

• ChemBase ID: 234871
• Molecular Formular: C14H30ClNO2
• Molecular Mass: 279.8465
• Monoisotopic Mass: 279.19650689
• SMILES: C(=O)(O)CCCNCCCCCCCCCC.Cl
• Canonical SMILES: CCCCCCCCCCNCCCC(=O)O.Cl
• InChI: InChI=1S/C14H29NO2.ClH/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14(16)17;/h15H,2-13H2,1H3,(H,16,17);1H
• InChIKey: JXHBAISJBXISPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(decylamino)butanoic acid hydrochloride
• IUPAC Traditional name: 4-(decylamino)butanoic acid hydrochloride
• Synonyms: 4-(decylamino)butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD22056330
• PubChem SID: 164290781
• PubChem CID: 71755382

CALCULATED PROPERTIES

• Acid pKa: 4.5283537
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2944152
• LogD (pH = 7.4): 1.3300347
• Log P: 1.3299363
• Molar Refractivity: 71.712 cm^3
• Polarizability: 28.551725 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 2.258

Product Information

• Purity: 95%