sodium 2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate

• ChemBase ID: 106054
• Molecular Formular: C11H7N2NaO3S2
• Molecular Mass: 302.30465
• Monoisotopic Mass: 301.97957838
• SMILES: [Na+].Oc1ccc2nc(sc2c1)C1=NC(CS1)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C1CSC(=N1)c1nc2c(s1)cc(cc2)O.[Na+]
• InChI: InChI=1S/C11H8N2O3S2.Na/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);/q;+1/p-1
• InChIKey: LILQLBIQROYWIA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: sodium 2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate
• Synonyms: D-LUCIFERIN SODIUM SALT MONOHYDRATE

Database IDs

• CAS Number: 103404-75-7
• PubChem SID: 162092865
• PubChem CID: 71299733

CALCULATED PROPERTIES

• Acid pKa: 3.5799313
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.32159984
• LogD (pH = 7.4): -1.1173017
• Log P: 2.2406247
• Molar Refractivity: 78.7628 cm^3
• Polarizability: 27.127092 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C, Store Under Nitrogen

DETAILS

MP Biomedicals - 02198699

Synthetic
Sodium Salt
Monohydrate