ChemSpider 2D Image | ({[6-(4-Cyclopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methylene)bis(phosphonic acid) | C16H17N3O6P2S

({[6-(4-Cyclopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methylene)bis(phosphonic acid)

  • Molecular FormulaC16H17N3O6P2S
  • Average mass441.335 Da
  • Monoisotopic mass441.031342 Da
  • ChemSpider ID31143446

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

({[6-(4-Cyclopropylphenyl)thieno[2,3-D]pyrimidin-4-Yl]amino}methanediyl)bis(Phosphonic Acid)
({[6-(4-Cyclopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methylen)bis(phosphonsäure) [German] [ACD/IUPAC Name]
({[6-(4-Cyclopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methylene)bis(phosphonic acid) [ACD/IUPAC Name]
Acide ({[6-(4-cyclopropylphényl)thiéno[2,3-d]pyrimidin-4-yl]amino}méthylène)bis(phosphonique) [French] [ACD/IUPAC Name]
Phosphonic acid, [[[6-(4-cyclopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methylene]bis- [ACD/Index Name]
10.1021/jm400946f
YL2

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 852.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.8±3.0 kJ/mol
Flash Point: 469.2±37.1 °C
Index of Refraction: 1.775
Molar Refractivity: 104.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.89
ACD/LogD (pH 5.5): -4.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 201 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 108.4±3.0 dyne/cm
Molar Volume: 250.9±3.0 cm3

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