3-amino-2-{[4-(dimethylamino)phenyl]methyl}propanoic acid dihydrochloride

• ChemBase ID: 245696
• Molecular Formular: C12H20Cl2N2O2
• Molecular Mass: 295.2054
• Monoisotopic Mass: 294.09018325
• SMILES: C(C(=O)O)(Cc1ccc(N(C)C)cc1)CN.Cl.Cl
• Canonical SMILES: NCC(C(=O)O)Cc1ccc(cc1)N(C)C.Cl.Cl
• InChI: InChI=1S/C12H18N2O2.2ClH/c1-14(2)11-5-3-9(4-6-11)7-10(8-13)12(15)16;;/h3-6,10H,7-8,13H2,1-2H3,(H,15,16);2*1H
• InChIKey: XIQMVFZZDUFQDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-{[4-(dimethylamino)phenyl]methyl}propanoic acid dihydrochloride
• IUPAC Traditional name: 3-amino-2-{[4-(dimethylamino)phenyl]methyl}propanoic acid dihydrochloride
• Synonyms: 3-amino-2-{[4-(dimethylamino)phenyl]methyl}propanoic acid dihydrochloride

Database IDs

• MDL Number: MFCD23144123
• PubChem SID: 164301606
• PubChem CID: 71757773

CALCULATED PROPERTIES

• Acid pKa: 4.141699
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.064251
• LogD (pH = 7.4): -0.94586027
• Log P: -0.94673276
• Molar Refractivity: 64.4019 cm^3
• Polarizability: 24.550896 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.101

Product Information

• Purity: 95%