3-[methyl(3-phenoxypropyl)amino]propanoic acid hydrochloride

• ChemBase ID: 270553
• Molecular Formular: C13H20ClNO3
• Molecular Mass: 273.7558
• Monoisotopic Mass: 273.11317119
• SMILES: C(=O)(CCN(CCCOc1ccccc1)C)O.Cl
• Canonical SMILES: CN(CCC(=O)O)CCCOc1ccccc1.Cl
• InChI: InChI=1S/C13H19NO3.ClH/c1-14(10-8-13(15)16)9-5-11-17-12-6-3-2-4-7-12;/h2-4,6-7H,5,8-11H2,1H3,(H,15,16);1H
• InChIKey: IMUOGFFXUDEPQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl(3-phenoxypropyl)amino]propanoic acid hydrochloride
• IUPAC Traditional name: 3-[methyl(3-phenoxypropyl)amino]propanoic acid hydrochloride
• Synonyms: 3-[methyl(3-phenoxypropyl)amino]propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD17480421
• PubChem SID: 164326463
• PubChem CID: 50988480

CALCULATED PROPERTIES

• Acid pKa: 3.3117535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1233528
• LogD (pH = 7.4): -1.123834
• Log P: -1.1218386
• Molar Refractivity: 66.1897 cm^3
• Polarizability: 25.933563 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.246

Product Information

• Purity: 95%