methyl 4-amino-4-(4-methoxyphenyl)butanoate hydrochloride

• ChemBase ID: 244819
• Molecular Formular: C12H18ClNO3
• Molecular Mass: 259.72922
• Monoisotopic Mass: 259.09752112
• SMILES: C(=O)(CCC(c1ccc(cc1)OC)N)OC.Cl
• Canonical SMILES: COC(=O)CCC(c1ccc(cc1)OC)N.Cl
• InChI: InChI=1S/C12H17NO3.ClH/c1-15-10-5-3-9(4-6-10)11(13)7-8-12(14)16-2;/h3-6,11H,7-8,13H2,1-2H3;1H
• InChIKey: FJHTYPYPIGSWSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-4-(4-methoxyphenyl)butanoate hydrochloride
• IUPAC Traditional name: methyl 4-amino-4-(4-methoxyphenyl)butanoate hydrochloride
• Synonyms: methyl 4-amino-4-(4-methoxyphenyl)butanoate hydrochloride

Database IDs

• MDL Number: MFCD22741255
• PubChem SID: 164300729
• PubChem CID: 71757593

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8563302
• LogD (pH = 7.4): -1.1113876
• Log P: 1.1506613
• Molar Refractivity: 60.9729 cm^3
• Polarizability: 24.340857 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.37

Product Information

• Purity: 95%