(2R)-2-amino-3-(4-iodophenyl)propanoic acid

• ChemBase ID: 4265
• Molecular Formular: C9H10INO2
• Molecular Mass: 291.08567
• Monoisotopic Mass: 290.97562657
• SMILES: c1(ccc(I)cc1)C[C@@H](N)C(=O)O
• Canonical SMILES: N[C@@H](C(=O)O)Cc1ccc(cc1)I
• InChI: InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
• InChIKey: PZNQZSRPDOEBMS-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(4-iodophenyl)propanoic acid
• IUPAC Traditional name: 4-iodophenylalanine; @4-iodophenylalanine
• Synonyms: p-Iodo-D-phenylalanine; 2-Amino-3-(4-iodophenyl)-propanoic acid; 4-Iodo-D-phenylalanine; 4-IODOPHENYLALANINE; DL-对碘苯丙氨酸; 4-碘-D-苯丙氨酸

Database IDs

• CAS Number: 62561-75-5
• MDL Number: MFCD00063067
• PubChem SID: 46506344; 24857717; 160967697
• PubChem CID: 2733279

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2738992
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.25604302
• LogD (pH = 7.4): -0.2596922
• Log P: -0.2560572
• Molar Refractivity: 58.4788 cm^3
• Polarizability: 23.104242 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.25
• LOG S: -3.03
• Solubility (Water): 2.74e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 251 °C (dec.)(lit.)
• Optical Rotation: [α]25/D -22°, c = 1 in 1 N HCl: ethanol, 1:1

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: 97%
• Linear Formula: C9H10NO2I

DETAILS

DrugBank - DB04713

Drug information: experimental

Sigma Aldrich - 294462

Packaging
500 mg in glass bottle