2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 52777
• Molecular Formular: C9H12N2O4S
• Molecular Mass: 244.26758
• Monoisotopic Mass: 244.05177787
• SMILES: c1c(nc(s1)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(Nc1scc(n1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C9H12N2O4S/c1-9(2,3)15-8(14)11-7-10-5(4-16-7)6(12)13/h4H,1-3H3,(H,12,13)(H,10,11,14)
• InChIKey: PIWSRJPUYPNQJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-tert-Butoxycarbonylaminothiazole-4-carboxylic acid; 2-Boc-Aminothiazole-4-carboxylic acid; BOC-2-AMINO-4-THIAZOLE-CARBOXYLIC ACID; 2-[(tert-Butoxycarbonyl)amino]-1,3-thiazole-4-carboxylic acid; 2-[(tert-Butoxycarbonyl)amino]-4-carboxy-1,3-thiazole; 2-Amino-1,3-thiazole-4-carboxylic acid, 2-BOC protected 95%

Database IDs

• CAS Number: 83673-98-7
• MDL Number: MFCD02181057
• PubChem SID: 162057540
• PubChem CID: 1502051

CALCULATED PROPERTIES

• Acid pKa: 3.1602263
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.044191726
• LogD (pH = 7.4): -1.181559
• Log P: 2.270683
• Molar Refractivity: 57.9161 cm^3
• Polarizability: 21.780117 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250-252°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%