2-amino-4,5-dihydro(2-13C,3-15N)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 160497
• Molecular Formular: C4H6N2O2S
• Molecular Mass: 149.14711263
• Monoisotopic Mass: 149.01242307
• SMILES: S1CC([15N]=[13C]1[15NH2])C(=O)O
• Canonical SMILES: [15NH2][13C]1=[15N]C(CS1)C(=O)O
• InChI: InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)/i4+1,5+1,6+1
• InChIKey: VHPXSBIFWDAFMB-VMGGCIAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-dihydro(2-^1^3C,3-^1^5N)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-amino-4,5-dihydro(2-^1^3C,3-^1^5N)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-Amino-4,5-dihydro-4-thiazolecarboxylic Acid-13C,15N2; 2-Aminothiazoline-4-arboxylic Acid-13C,15N2; 2-Iminothiazolidine-4-carboxylic Acid-13C,15N2; ATCA-13C,15N2; DL-2-Amino-2-thiazolin-4-carboxylic Acid-13C,15N2; DL-2-Amino-2-thiazoline-4-carboxylic Acid-13C,15N2; DL-2-Aminothiazoline-4-carboxylic Acid-13C,15N2; NSC 25069-13C,15N2; rac 2-Aminothiazoline-4-carboxylic Acid-13C,15N2

Database IDs

• PubChem SID: 162254632
• PubChem CID: 71313356

CALCULATED PROPERTIES

• Acid pKa: 2.2805068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7497303
• LogD (pH = 7.4): -1.8184185
• Log P: -1.7495472
• Molar Refractivity: 33.5252 cm^3
• Polarizability: 12.960123 Å^3
• Polar Surface Area: 75.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ater
• Apperance: White Solid
• Melting Point: 212-214°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A630332

Labelled 2-Aminothiazoline-4-carboxylic acid (A630330). Used in the manufacturing of L-tryptophan by enzymic reaction.

REFERENCES

• Franke, L., et al.: J. Med. Chem., 48, 6997 (2005)
• Fox, T., et al.: Curr. Top Med. Chem., 6, 1579 (2005)