3-{benzyl[2-(cyclopropylamino)ethyl]amino}propanoic acid dihydrochloride

• ChemBase ID: 244884
• Molecular Formular: C15H24Cl2N2O2
• Molecular Mass: 335.26926
• Monoisotopic Mass: 334.12148338
• SMILES: C(=O)(CCN(Cc1ccccc1)CCNC1CC1)O.Cl.Cl
• Canonical SMILES: OC(=O)CCN(Cc1ccccc1)CCNC1CC1.Cl.Cl
• InChI: InChI=1S/C15H22N2O2.2ClH/c18-15(19)8-10-17(11-9-16-14-6-7-14)12-13-4-2-1-3-5-13;;/h1-5,14,16H,6-12H2,(H,18,19);2*1H
• InChIKey: ZQZGVWDRULNKQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{benzyl[2-(cyclopropylamino)ethyl]amino}propanoic acid dihydrochloride
• IUPAC Traditional name: 3-{benzyl[2-(cyclopropylamino)ethyl]amino}propanoic acid dihydrochloride
• Synonyms: 3-{benzyl[2-(cyclopropylamino)ethyl]amino}propanoic acid dihydrochloride

Database IDs

• MDL Number: MFCD22741270
• PubChem SID: 164300794
• PubChem CID: 71757608

CALCULATED PROPERTIES

• Acid pKa: 3.7634218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8886375
• LogD (pH = 7.4): -0.8247669
• Log P: -0.7836274
• Molar Refractivity: 75.3203 cm^3
• Polarizability: 29.733913 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.057

Product Information

• Purity: 95%