2-amino-3-(4-nitrophenyl)propanoic acid

• ChemBase ID: 102655
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: NC(Cc1ccc(cc1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: OC(=O)C(Cc1ccc(cc1)[N+](=O)[O-])N
• InChI: InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)
• InChIKey: GTVVZTAFGPQSPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(4-nitrophenyl)propanoic acid
• IUPAC Traditional name: p-nitrophenylalanine
• Synonyms: 4-Nitro-DL-phenylalanine; DL-P-NITROPHENYLALANINE; 4-Nitro-DL-phenylalanine; p-NITRO-DL-PHENYLALANINE; 4-硝基-DL-苯丙氨酸

Database IDs

• CAS Number: 2922-40-9
• EC Number: 220-868-6
• MDL Number: MFCD00007384
• PubChem SID: 162088975; 24888311
• PubChem CID: 65089

CALCULATED PROPERTIES

• Acid pKa: 1.163771
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2450114
• LogD (pH = 7.4): -1.2492875
• Log P: -1.2450098
• Molar Refractivity: 52.441 cm^3
• Polarizability: 19.838934 Å^3
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236-237 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 98%
• Linear Formula: O2NC6H4CH2CH(NH2)CO2H

DETAILS

MP Biomedicals - 02102468

Phenylalanine Antagonist
Light yellow crystals

MP Biomedicals - 05210359

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 851299

Packaging
1, 5 g in glass bottle