2-[2-(naphthalen-1-yl)acetamido]acetic acid

• ChemBase ID: 233585
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(c2c(ccc1)cccc2)CC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1cccc2c1cccc2)NCC(=O)O
• InChI: InChI=1S/C14H13NO3/c16-13(15-9-14(17)18)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,15,16)(H,17,18)
• InChIKey: BMZHJBUIQBHUPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(naphthalen-1-yl)acetamido]acetic acid
• IUPAC Traditional name: [2-(naphthalen-1-yl)acetamido]acetic acid
• Synonyms: [(1-naphthylacetyl)amino]acetic acid

Database IDs

• CAS Number: 6277-60-7
• MDL Number: MFCD04627342
• PubChem SID: 164289495
• PubChem CID: 234640

CALCULATED PROPERTIES

• Acid pKa: 4.1131644
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09400238
• LogD (pH = 7.4): -1.5954298
• Log P: 1.4951876
• Molar Refractivity: 66.6193 cm^3
• Polarizability: 26.909647 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.951

Product Information

• Purity: 95%