methyl 4-(decylamino)butanoate hydrochloride

• ChemBase ID: 235453
• Molecular Formular: C15H32ClNO2
• Molecular Mass: 293.87308
• Monoisotopic Mass: 293.21215695
• SMILES: C(=O)(OC)CCCNCCCCCCCCCC.Cl
• Canonical SMILES: CCCCCCCCCCNCCCC(=O)OC.Cl
• InChI: InChI=1S/C15H31NO2.ClH/c1-3-4-5-6-7-8-9-10-13-16-14-11-12-15(17)18-2;/h16H,3-14H2,1-2H3;1H
• InChIKey: BOLSPSNCAUZANZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(decylamino)butanoate hydrochloride
• IUPAC Traditional name: methyl 4-(decylamino)butanoate hydrochloride
• Synonyms: methyl 4-(decylamino)butanoate hydrochloride

Database IDs

• MDL Number: MFCD22056422
• PubChem SID: 164291363
• PubChem CID: 71755516

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.725727
• LogD (pH = 7.4): 1.3772068
• Log P: 3.9479837
• Molar Refractivity: 76.4811 cm^3
• Polarizability: 30.652832 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 4.98

Product Information

• Purity: 95%