(2S)-2-methoxy-2-(naphthalen-2-yl)acetic acid

• ChemBase ID: 141373
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: CO[C@@H](c1ccc2ccccc2c1)C(=O)O
• Canonical SMILES: CO[C@@H](c1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C13H12O3/c1-16-12(13(14)15)11-7-6-9-4-2-3-5-10(9)8-11/h2-8,12H,1H3,(H,14,15)/t12-/m0/s1
• InChIKey: OQVFHDWREDKUCW-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methoxy-2-(naphthalen-2-yl)acetic acid
• IUPAC Traditional name: (S)-methoxy(naphthalen-2-yl)acetic acid
• Synonyms: (S)-2-NMA; (S)-α-Methoxy-2-naphthaleneacetic acid; (S)-α-Methoxy-2-naphthylacetic acid; (S)-α-甲氧基-2-萘醋酸; (S)-α-甲氧基-2-萘乙酸

Database IDs

• CAS Number: 157134-51-5
• MDL Number: MFCD10000872
• PubChem SID: 162235607
• PubChem CID: 15386038

CALCULATED PROPERTIES

• Acid pKa: 4.083267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0987179
• LogD (pH = 7.4): -0.58094305
• Log P: 2.5284388
• Molar Refractivity: 59.9052 cm^3
• Polarizability: 24.554844 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-104 °C
• Optical Rotation: [α]/D +177±5°, c = 0.1 in methanol

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥97.0% (HPLC); 97%
• Optical Purity: enantiomeric excess: ≥99% (HPLC)
• Empirical Formula (Hill Notation): C13H12O3

DETAILS

Sigma Aldrich - 669989

Packaging
100, 500 mg in poly bottle