3-amino-3-phenylpropanamide dihydrochloride

• ChemBase ID: 262487
• Molecular Formular: C9H14Cl2N2O
• Molecular Mass: 237.12626
• Monoisotopic Mass: 236.04831844
• SMILES: C(C(=O)N)C(c1ccccc1)N.Cl.Cl
• Canonical SMILES: NC(c1ccccc1)CC(=O)N.Cl.Cl
• InChI: InChI=1S/C9H12N2O.2ClH/c10-8(6-9(11)12)7-4-2-1-3-5-7;;/h1-5,8H,6,10H2,(H2,11,12);2*1H
• InChIKey: VVDXIOUIZRLVSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-phenylpropanamide dihydrochloride
• IUPAC Traditional name: 3-amino-3-phenylpropanamide dihydrochloride
• Synonyms: 3-amino-3-phenylpropanamide dihydrochloride

Database IDs

• MDL Number: MFCD12913179
• PubChem SID: 164318397
• PubChem CID: 45792090

CALCULATED PROPERTIES

• Acid pKa: 16.576115
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7309508
• LogD (pH = 7.4): -1.2236403
• Log P: 0.066834755
• Molar Refractivity: 46.8078 cm^3
• Polarizability: 18.584057 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): -0.066

Product Information

• Purity: 95%