methyl (2S,3R)-2,3-dihydroxy-3-phenylpropanoate

• ChemBase ID: 146153
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: COC(=O)[C@H]([C@@H](c1ccccc1)O)O
• Canonical SMILES: COC(=O)[C@H]([C@@H](c1ccccc1)O)O
• InChI: InChI=1S/C10H12O4/c1-14-10(13)9(12)8(11)7-5-3-2-4-6-7/h2-6,8-9,11-12H,1H3/t8-,9+/m1/s1
• InChIKey: IXDRYSIPXMREGK-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3R)-2,3-dihydroxy-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S,3R)-2,3-dihydroxy-3-phenylpropanoate
• Synonyms: Methyl (2S,3R)-(-)-2,3-dihydroxy-3-phenylpropionate; (2S,3R)-(-)-2,3-二羟基-3-苯基丙酸甲酯

Database IDs

• CAS Number: 124649-67-8
• MDL Number: MFCD09865001
• PubChem SID: 24871856; 162240352
• PubChem CID: 9813033

CALCULATED PROPERTIES

• Acid pKa: 11.632756
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.41139445
• LogD (pH = 7.4): 0.41136938
• Log P: 0.41139475
• Molar Refractivity: 49.4354 cm^3
• Polarizability: 19.727861 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-88 °C(lit.)
• Optical Rotation: [α]21/D -10°, c = 1 in chloroform

Safety Information

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

Product Information

• Purity: 99%
• Linear Formula: C6H5CH(OH)CH(OH)CO2CH3

DETAILS

Sigma Aldrich - 482927

Packaging
1 g in glass bottle