2-amino-3-[5-fluoro(2,4,6,7-2H4)-1H-indol-3-yl]propanoic acid

• ChemBase ID: 134545
• Molecular Formular: C11H11FN2O2
• Molecular Mass: 222.2156432
• Monoisotopic Mass: 222.08045582
• SMILES: c1cc(cc2c1[nH]cc2CC(C(=O)O)N)F
• 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(2,4,6,7-^2H₄)-1H-indol-3-yl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[5-fluoro(2,4,6,7-^2H₄)-1H-indol-3-yl]propanoic acid
• Synonyms: 5-Fluoro-DL-tryptophan-2,4,6,7-d4; 5-氟-DL-色氨酸-2,4,6,7-d4

Database IDs

• MDL Number: MFCD08702791
• PubChem SID: 162228821
• PubChem CID: 71308810

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: 22.775452 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >258 °C(lit.)
• Mass Shift: M+4

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 226.12 by atom % calculation
• Empirical Formula (Hill Notation): C11D4H7FN2O2

DETAILS

Sigma Aldrich - 576735

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.