4-(dipropylamino)butanoic acid hydrochloride

• ChemBase ID: 269282
• Molecular Formular: C10H22ClNO2
• Molecular Mass: 223.74018
• Monoisotopic Mass: 223.13390663
• SMILES: C(=O)(O)CCCN(CCC)CCC.Cl
• Canonical SMILES: CCCN(CCCC(=O)O)CCC.Cl
• InChI: InChI=1S/C10H21NO2.ClH/c1-3-7-11(8-4-2)9-5-6-10(12)13;/h3-9H2,1-2H3,(H,12,13);1H
• InChIKey: XSNSSOGSIYTHOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16817542
• PubChem SID: 164325192
• PubChem CID: 49860448

CALCULATED PROPERTIES

• Acid pKa: 4.866184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8520972
• LogD (pH = 7.4): -0.77930516
• Log P: -0.77887017
• Molar Refractivity: 54.0723 cm^3
• Polarizability: 21.184383 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.193

Product Information

• Purity: 95%