2-amino-4-(2-aminophenyl)-4-oxobutanoic acid; sulfuric acid

• ChemBase ID: 102555
• Molecular Formular: C10H14N2O7S
• Molecular Mass: 306.29236
• Monoisotopic Mass: 306.0521718
• SMILES: NC(CC(=O)c1ccccc1N)C(=O)O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.OC(=O)C(CC(=O)c1ccccc1N)N
• InChI: InChI=1S/C10H12N2O3.H2O4S/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15;1-5(2,3)4/h1-4,8H,5,11-12H2,(H,14,15);(H2,1,2,3,4)
• InChIKey: KAXRWMOLNJZCEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-aminophenyl)-4-oxobutanoic acid; sulfuric acid
• IUPAC Traditional name: kynurenine; sulfuric acid; alanine, 3-anthraniloyl-, DL-; sulfuric acid
• Synonyms: β-Anthraniloyl-L-alanine; L-2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid; L-KYNURENINE SULFATE; DL-2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid; DL-Kynurenine sulfate salt; DL-犬尿氨酸 硫酸盐

Database IDs

• CAS Number: 2126-91-2; 16055-80-4
• EC Number: 218-341-0
• MDL Number: MFCD00067564
• PubChem SID: 162089826
• PubChem CID: 21123932

CALCULATED PROPERTIES

• Acid pKa: 1.1930897
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9095553
• LogD (pH = 7.4): -1.9180446
• Log P: -1.9081919
• Molar Refractivity: 55.0502 cm^3
• Polarizability: 20.958498 Å^3
• Polar Surface Area: 106.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: light yellow crystalline

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Linear Formula: C10H12N2O3 · H2SO4

DETAILS

MP Biomedicals - 02102126

Light yellow crystals