2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid

• ChemBase ID: 100585
• Molecular Formular: C11H11FN2O2
• Molecular Mass: 222.2156432
• Monoisotopic Mass: 222.08045582
• SMILES: [nH]1c2c(c(ccc2)F)c(c1)CC(C(=O)O)N
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1c(F)ccc2)N
• InChI: InChI=1S/C11H11FN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)
• InChIKey: DEBQMEYEKKWIKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 4-fluorotryptophan
• Synonyms: 4-Fluoro-DL-tryptophan; 4-Fluoro-DL-tryptophan

Database IDs

• CAS Number: 25631-05-4
• MDL Number: MFCD00039689
• PubChem SID: 162087836; 24894938
• PubChem CID: 101198

CALCULATED PROPERTIES

• Acid pKa: 2.1844003
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.9432469
• LogD (pH = 7.4): -0.94746006
• Log P: -0.9432493
• Molar Refractivity: 56.4192 cm^3
• Polarizability: 22.756464 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: off-white crystalline

Safety Information

• Storage Condition: 0°C
• Storage Warning: Irritant
• German water hazard class: 3
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 02158155

Off-white crystals