2-{[1-(3-methoxyphenyl)ethyl]amino}propanoic acid hydrochloride

• ChemBase ID: 249199
• Molecular Formular: C12H18ClNO3
• Molecular Mass: 259.72922
• Monoisotopic Mass: 259.09752112
• SMILES: N(C(C(=O)O)C)C(c1cc(OC)ccc1)C.Cl
• Canonical SMILES: COc1cccc(c1)C(NC(C(=O)O)C)C.Cl
• InChI: InChI=1S/C12H17NO3.ClH/c1-8(13-9(2)12(14)15)10-5-4-6-11(7-10)16-3;/h4-9,13H,1-3H3,(H,14,15);1H
• InChIKey: FIADNGNAGRNIQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(3-methoxyphenyl)ethyl]amino}propanoic acid hydrochloride
• IUPAC Traditional name: 2-{[1-(3-methoxyphenyl)ethyl]amino}propanoic acid hydrochloride
• Synonyms: 2-{[1-(3-methoxyphenyl)ethyl]amino}propanoic acid hydrochloride

Database IDs

• PubChem SID: 164305109
• PubChem CID: 71758690

CALCULATED PROPERTIES

• Acid pKa: 1.8036717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.63398075
• LogD (pH = 7.4): -0.6356353
• Log P: -0.63397884
• Molar Refractivity: 60.7665 cm^3
• Polarizability: 24.089338 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.412

Product Information

• Purity: 95%