2-(naphthalen-1-yl)(1-14C)acetic acid

• ChemBase ID: 131125
• Molecular Formular: C12H10O2
• Molecular Mass: 188.19914199
• Monoisotopic Mass: 188.07132155
• SMILES: c1ccc2c(c1)cccc2C[14C](=O)O
• Canonical SMILES: O[14C](=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)/i12+2
• InChIKey: PRPINYUDVPFIRX-HVRMQOCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-1-yl)(1-^1^4C)acetic acid
• IUPAC Traditional name: naphthalen-1-yl(^1^4C)acetic acid
• Synonyms: 1-Naphthaleneacetic-car-boxy-14C acid; 1-Naphthylacetic acid-car-boxy-14C

Database IDs

• CAS Number: 80792-65-0
• MDL Number: MFCD00069545
• PubChem SID: 24858928; 162225403
• PubChem CID: 12313067

CALCULATED PROPERTIES

• Acid pKa: 4.7483635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.778723
• LogD (pH = 7.4): 0.0018995868
• Log P: 2.6004708
• Molar Refractivity: 53.8158 cm^3
• Polarizability: 22.053507 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2910
• German water hazard class: 3
• Hazard Class: 7
• Risk Statements: 20/21/22-34
• Safety Statements: 23-26-27-36/37/39-45
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Product Information

• Extent of Labeling: 1-15 mCi per mmol

DETAILS

Sigma Aldrich - 313718

包装
screw cap bottle