(4a,5,6,7,8,8a-13C6)naphthalene-2-carboxylic acid

• ChemBase ID: 174963
• Molecular Formular: C11H8O2
• Molecular Mass: 178.13594903
• Monoisotopic Mass: 178.07255852
• SMILES: [13cH]1[13cH][13cH][13cH][13c]2[13c]1cc(cc2)C(=O)O
• Canonical SMILES: OC(=O)c1cc[13c]2[13c](c1)[13cH][13cH][13cH][13cH]2
• InChI: InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)/i1+1,2+1,3+1,4+1,8+1,9+1
• InChIKey: UOBYKYZJUGYBDK-MROVPUMUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4a,5,6,7,8,8a-^1^3C₆)naphthalene-2-carboxylic acid
• IUPAC Traditional name: (4a,5,6,7,8,8a-^1^3C₆)naphthalene-2-carboxylic acid
• Synonyms: 2-Naphthoic Acid-13C6; 2-Carboxynaphthalene-13C6; 2-Maythic Acid-13C6; 2-Naphthylcarboxylic Acid-13C6; Isonaphthoic Acid-13C6; β-Naphthalenecarboxylic Acid-13C6; β-Naphthoic Acid-13C6; 2-Naphthalenecarboxylic Acid-13C6

Database IDs

• PubChem SID: 164230873
• PubChem CID: 71750929

CALCULATED PROPERTIES

• Acid pKa: 3.9893572
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1006031
• LogD (pH = 7.4): -0.5448371
• Log P: 2.6203055
• Molar Refractivity: 49.7644 cm^3
• Polarizability: 20.18361 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol