8-chlorotheophylline 8-chlorotheophylline
structural formula
| business number | 01vf |
|---|---|
| molecular formula | c7h7cln4o2 |
| molecular weight | 214.61 |
| label |
8-chlorophylline, 8-chloro-1,3-dimethyl-2,6-(1h,3h)-purinedione, 8-chloro-1,3-dimethyl-2,6(1h,3h)-purinedione |
numbering system
cas number:85-18-7
mdl number:mfcd00005581
einecs number:201-590-4
rtecs number:xh5063000
brn number:203068
pubchem number:24892943
physical property data
1. physical property data
1. character: uncertain.
2. density (g/ml,25/4℃): unsure
3. relative vapor density (g/ml,air=1): unsure
4. melting point (ºc): 290℃(decomposed)
5. boiling point (ºc,normal pressure): uncertain
6. boiling point (ºc,5.2kpa): unsure
7. refractive index: uncertain
8. flash point (ºc): unsure
9. specific optical rotation (º): unsure
10. autoignition point or ignition temperature (ºc): unsure
11. vapor pressure (kpa,25ºc�0pt”>/log value of water) partition coefficient: uncertain
17. explosion limit (%,v/v): unsure
18. lower explosion limit (%,v/v): unsure
19. solubility: uncertain.
toxicological data
1, acute toxicity:
mouse caliber ld50: 440mg/kg; mouse vein ld50: 270mg/kg
ecological data
none yet
molecular structure data
5. molecular property data:
1. molar refractive index: 48.04
2. molar volume (m3/mol）：134.8
3. isotonic specific volume (90.2k):389.6
4. surface tension (dyne/cm):69.6
5. polarizability（10-24cm3):19.04
compute chemical data
1. reference value for hydrophobic parameter calculation (xlogp): none
2. number of hydrogen bond donors: 1
3. number of hydrogen bond acceptors: 3
4. number of rotatable chemical bonds: 0
5. number of tautomers: 4
6. topological molecule polar surface area 69.3
7. number of heavy atoms: 14
8. surface charge: 0
9. complexity: 297
10. number of isotope atoms: 0
11. determine the number of atomic stereocenters: 0
12. uncertain number of atomic stereocenters: 0
13. determine the number of chemical bond stereocenters: 0
14. number of uncertain chemical bond stereocenters: 0
15. number of covalent bond units: 1
properties and stability
none yet
storage method
none yet
synthesis method
none yet
purpose
none yet
ize: 9pt; font-family: 宋体; mso-bidi-font-family: arial; mso-ascii-font-family: arial; mso-hansi-font-family: arial”>5. molecular property data:
1. molar refractive index: 48.04
2. molar volume (m3/mol）：134.8
3. isotonic specific volume (90.2k):389.6
4. surface tension (dyne/cm):69.6
5. polarizability（10-24cm3):19.04
compute chemical data
1. reference value for hydrophobic parameter calculation (xlogp): none
2. number of hydrogen bond donors: 1
3. number of hydrogen bond acceptors: 3
4. number of rotatable chemical bonds: 0
5. number of tautomers: 4
6. topological molecule polar surface area 69.3
7. number of heavy atoms: 14
8. surface charge: 0
9. complexity: 297
10. number of isotope atoms: 0
11. determine the number of atomic stereocenters: 0
12. uncertain number of atomic stereocenters: 0
13. determine the number of chemical bond stereocenters: 0
14. number of uncertain chemical bond stereocenters: 0
15. number of covalent bond units: 1
properties and stability
none yet
storage method
none yet
synthesis method
none yet
purpose
none yet
��number: 3
4. number of rotatable chemical bonds: 0
5. number of tautomers: 4
6. topological molecular polarity surface area 69.3
7. number of heavy atoms: 14
8. surface charge: 0
9. complexity: 297
10 .the number of isotope atoms: 0
11. the number of determined atomic stereocenters: 0
12. the number of uncertain atomic stereocenters: 0
13. determined number of stereocenters of chemical bonds: 0
14. number of uncertain stereocenters of chemical bonds: 0
15. number of covalent bond units: 1
properties and stability
none yet
storage method
none yet
synthesis method
none yet
purpose
none yet