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

• ChemBase ID: 243334
• Molecular Formular: C11H11N3O4
• Molecular Mass: 249.22274
• Monoisotopic Mass: 249.07495585
• SMILES: [N+](=O)(c1cc2c(c[nH]c2cc1)CC(C(=O)O)N)[O-]
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1cc(cc2)[N+](=O)[O-])N
• InChI: InChI=1S/C11H11N3O4/c12-9(11(15)16)3-6-5-13-10-2-1-7(14(17)18)4-8(6)10/h1-2,4-5,9,13H,3,12H2,(H,15,16)
• InChIKey: XKDUODGOACYEEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(5-nitro-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(5-nitro-1H-indol-3-yl)propanoic acid
• Synonyms: 2-amino-3-(5-nitro-1H-indol-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD02683872
• PubChem SID: 164299244
• PubChem CID: 3413602

CALCULATED PROPERTIES

• Acid pKa: 1.4948344
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1462138
• LogD (pH = 7.4): -1.1507349
• Log P: -1.1462508
• Molar Refractivity: 63.5275 cm^3
• Polarizability: 24.981205 Å^3
• Polar Surface Area: 124.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): -1.463

Product Information

• Purity: 95%