2-(naphthalen-2-ylformamido)acetic acid

• ChemBase ID: 233360
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: C(=O)(c1cc2c(cc1)cccc2)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H11NO3/c15-12(16)8-14-13(17)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,14,17)(H,15,16)
• InChIKey: XPQCDYYJHJOAIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-2-ylformamido)acetic acid
• IUPAC Traditional name: (naphthalen-2-ylformamido)acetic acid
• Synonyms: (2-naphthoylamino)acetic acid

Database IDs

• CAS Number: 69826-63-7
• MDL Number: MFCD04610189
• PubChem SID: 164289270
• PubChem CID: 129671

CALCULATED PROPERTIES

• Acid pKa: 3.846504
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.14227529
• LogD (pH = 7.4): -1.7253861
• Log P: 1.5150223
• Molar Refractivity: 62.5679 cm^3
• Polarizability: 24.852118 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.828

Product Information

• Purity: 95%