(2R)-2-amino-2-(4-hydroxyphenyl)acetic acid

• ChemBase ID: 103317
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: N[C@@H](C(=O)O)c1ccc(O)cc1
• Canonical SMILES: OC(=O)[C@@H](c1ccc(cc1)O)N
• InChI: InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1
• InChIKey: LJCWONGJFPCTTL-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-2-(4-hydroxyphenyl)acetic acid
• IUPAC Traditional name: D-4-hydroxyphenylglycine
• Synonyms: (2R)-2-amino-2-(4-hydroxyphenyl)acetic acid; (R)-2-amino-2-(4-hydroxyphenyl)acetic acid; 4-Hydroxy-D-phenylglycine; (R)-(-)-alpha-Amino-(4-hydroxyphenyl)acetic acid; H-D-Phg(4-OH)-OH; (-)-4-Hydroxy-D-phenylglycine; D-(-)-p-HYDROXYPHENYLGLYCINE; D-对羟基苯甘氨酸; D-(-)-4-羟基苯甘氨酸

Database IDs

• CAS Number: 22818-40-2
• EC Number: 245-247-7
• MDL Number: MFCD00004262
• Beilstein Number: 2210998
• PubChem SID: 162090578; 24852886
• PubChem CID: 89853

CALCULATED PROPERTIES

• Acid pKa: 1.7398199
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7768811
• LogD (pH = 7.4): -1.7950249
• Log P: -1.7768551
• Molar Refractivity: 42.3422 cm^3
• Polarizability: 16.676826 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~240 °C (dec.); 240 °C (dec.)(lit.); ca 240°C dec.
• Optical Rotation: [α]20/D -158±3°, c = 1% in 1 M HCl; [α]23/D -158±3°, c = 1 in 1 M HCl; -156 (c=1 in 1N HCl)
• Hydrophobicity(logP): -2.362

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98%; ≥98.0% (CHN); 95%; 98%; 98+%
• Grade: purum
• Linear Formula: HOC6H4CH(NH2)CO2H
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 02151305

Intermediate for synthesis of penicillin, amoxicillin and other antibiotics

Sigma Aldrich - 215333

Packaging
25, 100 g in poly bottle