2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid

• ChemBase ID: 100690
• Molecular Formular: C11H11FN2O2
• Molecular Mass: 222.2156432
• Monoisotopic Mass: 222.08045582
• SMILES: [nH]1c2c(ccc(c2)F)c(c1)CC(C(=O)O)N
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1ccc(c2)F)N
• InChI: InChI=1S/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)
• InChIKey: YMEXGEAJNZRQEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 6-fluorotryptophan; DL-tryptophan, 6-fluoro-
• Synonyms: 2-Amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid; 6-Fluoro-DL-tryptophan; 2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid; 6-Fluoro-DL-tryptophan; 6-氟-DL-色氨酸

Database IDs

• CAS Number: 7730-20-3
• EC Number: 231-788-6
• MDL Number: MFCD00005653
• PubChem SID: 24894946; 162087408
• PubChem CID: 94937

CALCULATED PROPERTIES

• Acid pKa: 2.1251693
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.9433144
• LogD (pH = 7.4): -0.9472128
• Log P: -0.94332254
• Molar Refractivity: 56.4192 cm^3
• Polarizability: 22.751904 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: crystalline
• Melting Point: 280-285 °C (dec.)(lit.); 280-285°C; 284 - 285°C
• Hydrophobicity(logP): -1.255

Safety Information

• Storage Condition: 0°C
• Storage Warning: Irritant
• RTECS: YN6850000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C11H11FN2O2

DETAILS

MP Biomedicals - 02158157

White to light brown crystals