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[ CAS No. 16250-08-1 ] {[proInfo.proName]}

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Chemical Structure| 16250-08-1
Chemical Structure| 16250-08-1
Structure of 16250-08-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 16250-08-1 ]

CAS No. :16250-08-1 MDL No. :MFCD00160315
Formula : C5H6N2O3S Boiling Point : -
Linear Structure Formula :- InChI Key :YXFLGKSXYWHALA-UHFFFAOYSA-N
M.W : 174.18 Pubchem ID :459533
Synonyms :

Calculated chemistry of [ 16250-08-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.5
TPSA : 101.66 Ų

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) : -7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.08
Log Po/w (XLOGP3) : -0.75
Log Po/w (WLOGP) : 1.0
Log Po/w (MLOGP) : -0.68
Log Po/w (SILICOS-IT) : -0.89
Consensus Log Po/w : -0.28

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.79
Solubility : 28.6 mg/ml ; 0.164 mol/l
Class : Very soluble
Log S (Ali) : -0.91
Solubility : 21.5 mg/ml ; 0.124 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.01
Solubility : 16.9 mg/ml ; 0.0973 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 16250-08-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 16250-08-1 ]

* 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.

  • Upstream synthesis route of [ 16250-08-1 ]
  • Downstream synthetic route of [ 16250-08-1 ]

[ 16250-08-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 504-29-0 ]
  • [ 16250-08-1 ]
YieldReaction ConditionsOperation in experiment
111.3 g at 140℃; for 4 h; (i) 2-Aminopyridine (80 g, 0.85 mol) was added portionwise over 30 min to oleum (320 g) and the resulting solution heated at 140 °C for 4 h. On cooling, the reaction was poured onto ice (200 g) and the mixture stirred in an ice/salt bath for a further 2 h. The resulting suspension was filtered, the solid washed with ice water (200 mL) and cold IMS (200 mL) and dried under suction to afford pyridine-2-amino-5-sulphonic acid as a solid (111.3 g). LRMS (Thermospray): m/z 175 (M+1)+.
Reference: [1] Patent: US6440982, 2002, B1,
[2] Patent: US6251904, 2001, B1,
[3] Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1920, vol. 50, p. 495[4] Chem. Zentralbl., 1923, vol. 94, # III, p. 1021
[5] Bulletin de la Societe Chimique de France, 1939, vol. <5> 6, p. 736,738
[6] Patent: US2003/162782, 2003, A1,
[7] Patent: US2003/176442, 2003, A1,
[8] Patent: US2003/83228, 2003, A1,
[9] Patent: US2003/105114, 2003, A1,
[10] Patent: US2001/44434, 2001, A1,
[11] Patent: US2002/13465, 2002, A1,
[12] Patent: US2002/13464, 2002, A1,
[13] Patent: US6407114, 2002, B1, . Location in patent: Page column 31
[14] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 1, p. 498 - 509
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