methyl 4-amino-4-(naphthalen-2-yl)butanoate hydrochloride

• ChemBase ID: 797631
• Molecular Formular: C15H18ClNO2
• Molecular Mass: 279.76192
• Monoisotopic Mass: 279.1026065
• SMILES: Cl.C(=O)(CCC(c1ccc2c(cccc2)c1)N)OC
• Canonical SMILES: COC(=O)CCC(c1ccc2c(c1)cccc2)N.Cl
• InChI: InChI=1S/C15H17NO2.ClH/c1-18-15(17)9-8-14(16)13-7-6-11-4-2-3-5-12(11)10-13;/h2-7,10,14H,8-9,16H2,1H3;1H
• InChIKey: BHXXAIGFDCRZJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-4-(naphthalen-2-yl)butanoate hydrochloride
• IUPAC Traditional name: methyl 4-amino-4-(naphthalen-2-yl)butanoate hydrochloride
• Synonyms: Methyl 4-aMino-4-naphthalen-2-yl-butyrate hydrochloride

Database IDs

• CAS Number: 811842-04-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7059608
• LogD (pH = 7.4): 0.07927269
• Log P: 2.2978094
• Molar Refractivity: 70.9599 cm^3
• Polarizability: 29.376204 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%