2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 44173
• Molecular Formular: C9H12N2O4S
• Molecular Mass: 244.26758
• Monoisotopic Mass: 244.05177787
• SMILES: c1(sc(nc1)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(Nc1ncc(s1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C9H12N2O4S/c1-9(2,3)15-8(14)11-7-10-4-5(16-7)6(12)13/h4H,1-3H3,(H,12,13)(H,10,11,14)
• InChIKey: QNFLEDLPOVONCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-[(tert-Butoxycarbonyl)amino]-1,3-thiazole-5-carboxylic acid; 2-Amino-1,3-thiazole-5-carboxylic acid, N-BOC protected; 2-tert-Butoxycarbonylamino-thiazole-5-carboxylic acid; 2-Boc-Aminothiazole-5-carboxylic acid

Database IDs

• CAS Number: 302964-02-9
• MDL Number: MFCD06796614
• PubChem SID: 162048936
• PubChem CID: 22271442

CALCULATED PROPERTIES

• Acid pKa: 3.2040107
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2568373
• LogD (pH = 7.4): -1.427579
• Log P: 2.017272
• Molar Refractivity: 58.0722 cm^3
• Polarizability: 21.784035 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222 (dec) °C; 220-222°C(dec)

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%