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[ CAS No. 610-27-5 ] {[proInfo.proName]}

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Chemical Structure| 610-27-5
Chemical Structure| 610-27-5
Structure of 610-27-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 610-27-5 ]

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Product Details of [ 610-27-5 ]

CAS No. :610-27-5 MDL No. :MFCD00007252
Formula : C8H5NO6 Boiling Point : -
Linear Structure Formula :(O2N)C6H3(COOH)2 InChI Key :SLBQXWXKPNIVSQ-UHFFFAOYSA-N
M.W : 211.13 Pubchem ID :69121
Synonyms :

Calculated chemistry of [ 610-27-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.18
TPSA : 120.42 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.17
Log Po/w (XLOGP3) : 0.93
Log Po/w (WLOGP) : 1.51
Log Po/w (MLOGP) : 0.15
Log Po/w (SILICOS-IT) : -1.07
Consensus Log Po/w : 0.34

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.83
Solubility : 3.1 mg/ml ; 0.0147 mol/l
Class : Very soluble
Log S (Ali) : -3.05
Solubility : 0.19 mg/ml ; 0.000901 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.01
Solubility : 20.6 mg/ml ; 0.0975 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 610-27-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 610-27-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 610-27-5 ]

[ 610-27-5 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 56-23-5 ]
  • [ 610-27-5 ]
  • [ 89-20-3 ]
  • 2
  • [ 116530-60-0 ]
  • [ 7697-37-2 ]
  • [ 610-27-5 ]
  • 3
  • [ 610-27-5 ]
  • [ 3682-14-2 ]
  • 4
  • cobalt(II) nitrate hexahydrate [ No CAS ]
  • [ 143131-66-2 ]
  • [ 610-27-5 ]
  • [Co(btx)0.5(4npa)(H2O)2] [ No CAS ]
YieldReaction ConditionsOperation in experiment
73% With sodium hydroxide; In water; at 150℃; for 48h;Autoclave; A mixture of Co(NO3)2·6H2O (0.116 g, 0.40 mmol), 1,4-bis(1,2,4-triazol-1-ylmethyl) benzene (0.024 g, 0.10 mmol), 4-nitrophthalic acid (0.042 g, 0.20 mmol), NaOH (0.008 g, 0.20 mmol) and H2O (10 mL) was sealed in a 25 mL Teflon-lined stainless steel vessel and heated at 150 C for 2 days, and then cooled to room temperature. Red block-shaped crystals were filtered off, washed with water and dried in air. Yield: 73% based on btx. Anal. Calc. for C14H13CoN4O8 (424.21): C, 39.64; H, 3.09; N, 13.21. Found: C, 39.78; H, 3.00; N, 12.98%.
  • 5
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 4054-67-5 ]
  • [ 610-27-5 ]
  • [ 7732-18-5 ]
  • [Zn(3,3′,5,5′-tetramethyl-4,4′-bipyrazole)2(H2O)3·2(phthalic acid(-H))] [ No CAS ]
  • 6
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 4054-67-5 ]
  • [ 610-27-5 ]
  • [ 7732-18-5 ]
  • [Zn(3,3′,5,5′-tetramethyl-4,4′-bipyrazole)(4-nitrophthalic acid(-2H))·H2O]n [ No CAS ]
  • 7
  • [ 610-27-5 ]
  • [ 611-03-0 ]
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