2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 104022
• Molecular Formular: C11H8N2O3S2
• Molecular Mass: 280.32282
• Monoisotopic Mass: 279.99763413
• SMILES: OC(=O)C1CSC(=N1)c1nc2c(s1)cc(O)cc2
• Canonical SMILES: OC(=O)C1CSC(=N1)c1nc2c(s1)cc(cc2)O
• InChI: InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)
• InChIKey: BJGNCJDXODQBOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: firefly luciferin
• Synonyms: Firefly Luciferin; (S)-2-(6-Hydroxy-2-benzothiazolyl)-2-thiazoline-4-carboxylic acid; 4,5-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid; D-LUCIFERIN

Database IDs

• CAS Number: 2591-17-5
• EC Number: 219-981-3
• PubChem SID: 162092755
• PubChem CID: 5376812

CALCULATED PROPERTIES

• Acid pKa: 3.5799313
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.32159984
• LogD (pH = 7.4): -1.1173017
• Log P: 2.2406247
• Molar Refractivity: 67.9257 cm^3
• Polarizability: 27.241076 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-215°C (dec.)

Safety Information

• Storage Condition: 0°C, Store Under Nitrogen, Protect from light

DETAILS

MP Biomedicals - 02154159

Synthetic Crystalline