(6R,7R)-7-amino-3-{1H,5H-imidazo[1,2-b]pyridazin-1-ylmethyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroiodide

• ChemBase ID: 291204
• Molecular Formular: C14H16IN5O3S
• Molecular Mass: 461.27801
• Monoisotopic Mass: 461.0018584
• SMILES: O=C(C1=C(Cn2ccn3[nH]cccc23)CS[C@H]2N1C(=O)[C@H]2N)O.I
• Canonical SMILES: O=C1[C@@H](N)[C@@H]2N1C(=C(CS2)Cn1ccn2c1ccc[nH]2)C(=O)O.I
• InChI: InChI=1S/C14H15N5O3S.HI/c15-10-12(20)19-11(14(21)22)8(7-23-13(10)19)6-17-4-5-18-9(17)2-1-3-16-18;/h1-5,10,13,16H,6-7,15H2,(H,21,22);1H/t10-,13-;/m1./s1
• InChIKey: ZBMFCMUVBROXGX-HTMVYDOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R,7R)-7-amino-3-{1H,5H-imidazo[1,2-b]pyridazin-1-ylmethyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroiodide
• IUPAC Traditional name: (6R,7R)-7-amino-3-{5H-imidazo[1,2-b]pyridazin-1-ylmethyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroiodide
• Synonyms: (6R,7R)-7-Amino-3-(imidazo[1,2-b]pyridazin-1(5H)-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroiodide

Database IDs

• CAS Number: 197897-11-3
• MDL Number: MFCD19440830
• PubChem SID: 180676735
• PubChem CID: 70700263

CALCULATED PROPERTIES

• Acid pKa: 3.3599424
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.658477
• LogD (pH = 7.4): -3.862261
• Log P: -3.6182775
• Molar Refractivity: 106.9717 cm^3
• Polarizability: 32.448006 Å^3
• Polar Surface Area: 102.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%