4-nitrophenyl 1,3-thiazol-5-ylmethyl carbonate hydrochloride

• ChemBase ID: 294624
• Molecular Formular: C11H9ClN2O5S
• Molecular Mass: 316.71756
• Monoisotopic Mass: 315.99207008
• SMILES: Cl.[O-][N+](=O)c1ccc(OC(=O)OCc2cncs2)cc1
• Canonical SMILES: O=C(Oc1ccc(cc1)[N+](=O)[O-])OCc1cncs1.Cl
• InChI: InChI=1S/C11H8N2O5S.ClH/c14-11(17-6-10-5-12-7-19-10)18-9-3-1-8(2-4-9)13(15)16;/h1-5,7H,6H2;1H
• InChIKey: MWQKEJVVWBQIOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl 1,3-thiazol-5-ylmethyl carbonate hydrochloride
• IUPAC Traditional name: 4-nitrophenyl 1,3-thiazol-5-ylmethyl carbonate hydrochloride
• Synonyms: 4-Nitrophenyl (thiazol-5-ylmethyl) carbonate hydrochloride

Database IDs

• CAS Number: 154212-59-6
• MDL Number: MFCD09832876
• PubChem SID: 180680155
• PubChem CID: 21878340

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.655434
• LogD (pH = 7.4): 2.6554868
• Log P: 2.6554875
• Molar Refractivity: 64.7396 cm^3
• Polarizability: 24.88236 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%