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

• ChemBase ID: 148152
• Molecular Formular: C11H11BrN2O2
• Molecular Mass: 283.12124
• Monoisotopic Mass: 282.0003896
• SMILES: c1cc2c(cc1Br)c(c[nH]2)CC(C(=O)O)N
• Canonical SMILES: NC(C(=O)O)Cc1c[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C11H11BrN2O2/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: KZDNJQUJBMDHJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid
• Synonyms: 5-Bromo-DL-tryptophan; 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid; 5-溴-DL-色氨酸

Database IDs

• CAS Number: 6548-09-0
• EC Number: 229-464-4
• MDL Number: MFCD00005648
• PubChem SID: 24892066; 162242329
• PubChem CID: 96735

CALCULATED PROPERTIES

• Acid pKa: 1.5102473
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.31744742
• LogD (pH = 7.4): -0.3215083
• Log P: -0.31749135
• Molar Refractivity: 63.8256 cm^3
• Polarizability: 25.843113 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 °C (dec.)(lit.)
• Hydrophobicity(logP): -0.535

Safety Information

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

Product Information

• Purity: 95%; 99%
• Empirical Formula (Hill Notation): C11H11BrN2O2

DETAILS

Sigma Aldrich - B82707

Packaging
1 g in glass bottle