methyl 4-amino-5-phenylpentanoate hydrochloride

• ChemBase ID: 244936
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: C(=O)(CCC(Cc1ccccc1)N)OC.Cl
• Canonical SMILES: COC(=O)CCC(Cc1ccccc1)N.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-15-12(14)8-7-11(13)9-10-5-3-2-4-6-10;/h2-6,11H,7-9,13H2,1H3;1H
• InChIKey: JTNANDZPMFMTFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-5-phenylpentanoate hydrochloride
• IUPAC Traditional name: methyl 4-amino-5-phenylpentanoate hydrochloride
• Synonyms: methyl 4-amino-5-phenylpentanoate hydrochloride

Database IDs

• MDL Number: MFCD22741278
• PubChem SID: 164300846
• PubChem CID: 71757619

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4221876
• LogD (pH = 7.4): -0.88174546
• Log P: 1.5969938
• Molar Refractivity: 59.2647 cm^3
• Polarizability: 23.591331 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.828

Product Information

• Purity: 95%