{5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl}phosphonic acid

• ChemBase ID: 118836
• Molecular Formular: C11H15N2O4PS
• Molecular Mass: 302.286561
• Monoisotopic Mass: 302.0490146
• SMILES: c1(c(sc(n1)N)CC(C)C)c1oc(P(=O)(O)O)cc1
• Canonical SMILES: CC(Cc1sc(nc1c1ccc(o1)P(=O)(O)O)N)C
• InChI: InChI=1S/C11H15N2O4PS/c1-6(2)5-8-10(13-11(12)19-8)7-3-4-9(17-7)18(14,15)16/h3-4,6H,5H2,1-2H3,(H2,12,13)(H2,14,15,16)
• InChIKey: XJMYIJPPDSZOPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl}phosphonic acid
• IUPAC Traditional name: 5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-ylphosphonic acid
• Synonyms: [5-(2-amino-5-isobutyl-1,3-thiazol-4-yl)-2-furyl]phosphonic acid

Database IDs

• MDL Number: MFCD14584901
• PubChem SID: 162102805
• PubChem CID: 11289630

CALCULATED PROPERTIES

• Acid pKa: 1.6321905
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6093695
• LogD (pH = 7.4): -1.2671888
• Log P: -0.51870334
• Molar Refractivity: 71.7668 cm^3
• Polarizability: 28.613419 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.404

Product Information

• Purity: 95+%