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

• ChemBase ID: 164690
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: c12c(cc(cc1)Cl)[nH]cc2CC(N)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1ccc(c2)Cl)N
• InChI: InChI=1S/C11H11ClN2O2/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: FICLVQOYKYBXFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid
• Synonyms: rac-6-Chlorotryptophan; DL-6-Chlorotryptophane; 6-Chloro-D,L-tryptophan

Database IDs

• CAS Number: 17808-21-8
• PubChem SID: 162258825
• PubChem CID: 65259

CALCULATED PROPERTIES

• Acid pKa: 2.1106248
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.4819777
• LogD (pH = 7.4): -0.48590592
• Log P: -0.48198998
• Molar Refractivity: 61.0076 cm^3
• Polarizability: 24.955748 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Aqueous Acid
• Apperance: Tan Solid
• Melting Point: >230°C (dec.)

Safety Information

• Storage Condition: Refrigerator