2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid

• ChemBase ID: 97337
• Molecular Formular: C11H11FN2O2
• Molecular Mass: 222.2156432
• Monoisotopic Mass: 222.08045582
• SMILES: [nH]1c2c(cc(cc2)F)c(c1)CC(C(=O)O)N
• Canonical SMILES: NC(C(=O)O)Cc1c[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)
• InChIKey: INPQIVHQSQUEAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: tryptophan, 5-fluoro-, DL-; 5-fluorotryptophan
• Synonyms: DL-5-FLUOROTRYPTOPHAN; 5-Fluoro-DL-tryptophan; DL-5-Fluorotryptophan; NSC 9363; 5-Fluoro D,L-Tryptophan; 2-Amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid; 5-Fluoro-DL-tryptophan; Fame 22:6n-3; U - all-cis-4,7,10,13,16,19-Docosahexaenoic acid methyl ester; DHA 甲酯; 全顺-4,7,10,13,16,19-二十二碳六烯酸甲酯; 顺-4,7,10,13,16,19-二十二碳六烯酸甲酯

Database IDs

• CAS Number: 154-08-5; 2566-90-7
• EC Number: 205-822-5
• MDL Number: MFCD00005649
• Beilstein Number: 22753
• PubChem SID: 24871159; 162083947; 24894736
• PubChem CID: 9577

CALCULATED PROPERTIES

• Acid pKa: 2.1247466
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.94331914
• LogD (pH = 7.4): -0.94716156
• Log P: -0.9433259
• Molar Refractivity: 56.4192 cm^3
• Polarizability: 22.75195 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white powder
• Melting Point: ~265 °C (dec.); 238-239°C; 265 °C (dec.)(lit.); 265(dec.)°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• RTECS: YN6825000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (NT)
• Grade: purum
• Empirical Formula (Hill Notation): C11H11FN2O2

DETAILS

MP Biomedicals - 05210177

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - F595700

A metabolic antagonist of tryptophan.