2-(phenylamino)acetic acid

• ChemBase ID: 33072
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(CNc1ccccc1)O
• Canonical SMILES: OC(=O)CNc1ccccc1
• InChI: InChI=1S/C8H9NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)
• InChIKey: NPKSPKHJBVJUKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylamino)acetic acid
• IUPAC Traditional name: N-phenylglycine; NPG; (phenylamino)acetic acid
• Synonyms: 2-(phenylamino)acetic acid; Anilinoacetic acid; N-Phenylaminoacetic acid; Anilinoacetic acid; N-PHENYLGLYCINE; (Phenylamino)acetic acid; N-Phenylglycine; 苯胺乙酸; 苯胺基醋酸; N-苯基甘氨酸

Database IDs

• CAS Number: 103-01-5
• EC Number: 203-070-2
• MDL Number: MFCD00014009
• Beilstein Number: 509838
• Merck Index: 147292
• PubChem SID: 24859860; 160996379
• PubChem CID: 66025

CALCULATED PROPERTIES

• Acid pKa: 2.6332595
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.36358836
• LogD (pH = 7.4): -1.8725388
• Log P: -0.16167122
• Molar Refractivity: 42.3364 cm^3
• Polarizability: 15.671016 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-119°C; 121-123 °C(lit.); 121-125 °C; 127 - 128 °C

Safety Information

• Storage Condition: -20°C
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (T); 97%
• Grade: purum
• Linear Formula: C6H5NHCH2COOH

DETAILS

MP Biomedicals - 02151835

Crystalline

MP Biomedicals - 05216564

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 330469

Packaging
25 g in glass bottle