methyl (2S)-2-hydroxy-3-phenylpropanoate

• ChemBase ID: 112006
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(C[C@@H](C(=O)OC)O)ccccc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)O
• InChI: InChI=1S/C10H12O3/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-/m0/s1
• InChIKey: NMPPJJIBQQCOOI-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-hydroxy-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-hydroxy-3-phenylpropanoate
• Synonyms: L-METHYL-β-PHENYLLACTATE; (S)-Methyl 2-hydroxy-3-phenylpropanoate; Methyl (S)-2-hydroxy-3-phenylpropionate; Methyl L-3-phenyllactate; (S)-2-羟基-3-苯基丙酸甲酯; L-3-苯基乳酸甲酯

Database IDs

• CAS Number: 13673-95-5
• MDL Number: MFCD00038224
• PubChem SID: 24885666; 24873966; 162106603
• PubChem CID: 5289077

CALCULATED PROPERTIES

• Acid pKa: 12.617171
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3303909
• LogD (pH = 7.4): 1.3303883
• Log P: 1.3303909
• Molar Refractivity: 48.2279 cm^3
• Polarizability: 19.08211 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-45 °C(lit.); 50°C
• Optical Rotation: [α]/D +4.4±0.5°, c = 1 in methanol; [α]/D +4.4±0.5°, c = 1% in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC); 95+%
• Empirical Formula (Hill Notation): C10H12O3

DETAILS

MP Biomedicals - 05222154

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 68193

Packaging
5, 25, 100 g in poly bottle