methyl 3-amino-2-(naphthalen-2-ylmethyl)propanoate hydrochloride

• ChemBase ID: 274175
• Molecular Formular: C15H18ClNO2
• Molecular Mass: 279.76192
• Monoisotopic Mass: 279.1026065
• SMILES: C(C(=O)OC)(Cc1cc2c(cc1)cccc2)CN.Cl
• Canonical SMILES: NCC(C(=O)OC)Cc1ccc2c(c1)cccc2.Cl
• InChI: InChI=1S/C15H17NO2.ClH/c1-18-15(17)14(10-16)9-11-6-7-12-4-2-3-5-13(12)8-11;/h2-8,14H,9-10,16H2,1H3;1H
• InChIKey: BTNJEMRYVMELFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-2-(naphthalen-2-ylmethyl)propanoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-2-(naphthalen-2-ylmethyl)propanoate hydrochloride
• Synonyms: methyl 3-amino-2-(naphthalen-2-ylmethyl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD18785622
• PubChem SID: 164330085
• PubChem CID: 54593054

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.59078145
• LogD (pH = 7.4): 0.6210342
• Log P: 2.346267
• Molar Refractivity: 71.1926 cm^3
• Polarizability: 29.378607 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 2.652

Product Information

• Purity: 95%