4-{[3-(methylamino)propyl]amino}butanoic acid dihydrochloride

• ChemBase ID: 244867
• Molecular Formular: C8H20Cl2N2O2
• Molecular Mass: 247.1626
• Monoisotopic Mass: 246.09018325
• SMILES: C(=O)(O)CCCNCCCNC.Cl.Cl
• Canonical SMILES: CNCCCNCCCC(=O)O.Cl.Cl
• InChI: InChI=1S/C8H18N2O2.2ClH/c1-9-5-3-7-10-6-2-4-8(11)12;;/h9-10H,2-7H2,1H3,(H,11,12);2*1H
• InChIKey: XGMZZONSQIMXAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(methylamino)propyl]amino}butanoic acid dihydrochloride
• IUPAC Traditional name: 4-{[3-(methylamino)propyl]amino}butanoic acid dihydrochloride
• Synonyms: 4-{[3-(methylamino)propyl]amino}butanoic acid dihydrochloride

Database IDs

• MDL Number: MFCD22741264
• PubChem SID: 164300777
• PubChem CID: 71757601

CALCULATED PROPERTIES

• Acid pKa: 4.350495
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.89437
• LogD (pH = 7.4): -4.255251
• Log P: -3.0269585
• Molar Refractivity: 47.8222 cm^3
• Polarizability: 19.035328 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): -2.326

Product Information

• Purity: 95%