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Chemical Structure| 635-21-2 Chemical Structure| 635-21-2
Chemical Structure| 635-21-2

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CAS No.: 635-21-2

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Product Details of [ 635-21-2 ]

CAS No. :635-21-2
Formula : C7H6ClNO2
M.W : 171.58
SMILES Code : C1=C(Cl)C=CC(=C1C(O)=O)N
MDL No. :MFCD00007838
InChI Key :IFXKXCLVKQVVDI-UHFFFAOYSA-N
Pubchem ID :12476

Safety of [ 635-21-2 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Calculated chemistry of [ 635-21-2 ] Show Less

Physicochemical Properties

Num. heavy atoms 11
Num. arom. heavy atoms 6
Fraction Csp3 0.0
Num. rotatable bonds 1
Num. H-bond acceptors 2.0
Num. H-bond donors 2.0
Molar Refractivity 42.82
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

63.32 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.23
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.57
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

1.63
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

0.48
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

1.14
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.21

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.23
Solubility 1.01 mg/ml ; 0.00588 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-2.51
Solubility 0.53 mg/ml ; 0.00309 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.02
Solubility 1.63 mg/ml ; 0.00948 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.23 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.56

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

1.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.09

Application In Synthesis of [ 635-21-2 ]

* 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 [ 635-21-2 ]
  • Downstream synthetic route of [ 635-21-2 ]

[ 635-21-2 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 108-24-7 ]
  • [ 635-21-2 ]
  • [ 7142-09-8 ]
References: [1] Bioorganic and Medicinal Chemistry, 2009, vol. 17, # 1, p. 119 - 132.
  • 2
  • [ 635-21-2 ]
  • [ 75-05-8 ]
  • [ 7142-09-8 ]
References: [1] Chemical Communications, 2017, vol. 53, # 31, p. 4362 - 4365.
  • 3
  • [ 635-21-2 ]
  • [ 7142-09-8 ]
References: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 6, p. 1721 - 1728.
[2] European Journal of Medicinal Chemistry, 2014, vol. 86, p. 613 - 627.
[3] Patent: WO2015/19121, 2015, A1, .
  • 4
  • [ 57-13-6 ]
  • [ 635-21-2 ]
  • [ 1640-60-4 ]
YieldReaction ConditionsOperation in experiment
94% at 200℃; for 3 h; Step 1
6-Chloroquinazoline-2,4(1H,3H)-dione
A 250 mL round bottom flask was charged with 2-amino-5-chlorobenzoic acid (17.2 g, 0.1 mol) and urea (30 g, 0.5 mol).
The resulting mixture was heated to 200° C. for 3 h.
Work up:
the reaction mixture was washed by water and filtered.
The solid was dried to give 18.5 g (94percent) of the product. MS m/z: 196 (M+H+).
94% at 200℃; for 3 h; A 250 mL round bottom flask was charged with 2-amino-5- chlorobenzoic acid (17.2 g, 0.1 mol) and urea (30 g, 0.5 mol). The resulting mixture was heated to 200 °C for 3 h. Work up: the reaction mixture was washed by water and filtered. The solid was dried to give 18.5 g (94percent) of the product. MS m/z: 196 (M+H+)
79% at 150℃; for 10 h; General procedure: A mixture of 2-aminobenzoic acid 3a (2.00 g, 14.91 mmol), urea (4.40 g,73.26 mmol) in phenol (6.00 g, 63.76 mmol) was heated at 150 Cunder the reflux for 10 h. The reaction mixture was cooled downto 100 C and ethanol/water (1:1) 10 mL was added drop-wise.The reaction mixture was cooled to rt, filtered, washed with ethanol(5 mL), and dried to afford 4a in 53percent yield (1.26 g).
References: [1] Patent: US2010/120741, 2010, A1, . Location in patent: Page/Page column 24.
[2] Patent: WO2011/112731, 2011, A2, . Location in patent: Page/Page column 79.
[3] Chemistry Letters, 2005, vol. 34, # 10, p. 1438 - 1439.
[4] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 24, p. 7717 - 7727.
[5] Journal of Medicinal Chemistry, 2010, vol. 53, # 6, p. 2390 - 2400.
[6] Tetrahedron, 2012, vol. 68, # 43, p. 8908 - 8915.
[7] Journal of Medicinal Chemistry, 2014, vol. 57, # 12, p. 5141 - 5156.
[8] Chemical and Pharmaceutical Bulletin, 2015, vol. 63, # 2, p. 75 - 80.
  • 5
  • [ 917-61-3 ]
  • [ 635-21-2 ]
  • [ 1640-60-4 ]
YieldReaction ConditionsOperation in experiment
44%
Stage #1: With acetic acid In water at 30℃; for 0.5 h;
Stage #2: With sodium hydroxide In water at 30℃;
Stage #3: With hydrogenchloride In water		 Into a 500-mL 3-necked round-bottom flask, was placed a solution of 2-ammo-5-chlorobenzoic acid (10 g, 58 48 mmol, 1 00 equiv) in water (100 mL), acetic acid (8 g, 133 33 mmol, 2 24 equiv) This was followed by the addition of NaOCN (8 2 g, 126 15 mmol, 2 13 equiv) The mixture was stirred for 30 rains at 3O0C To this was added sodium hydroxide (86 g, 2 15 mol, 37 00 equiv) The resulting solution was stirred overnight at 30cC The solids were collected by filtration The residue was dissolved in water The pH value of the solution was adjusted to 7 with hydrogen chloπde (12 mol/L) The solids were collected by filtration This resulted in 5 g (44percent) of 6 chloroqmnazolme-2,4(lH,3H)-dione as a white solid.
References: [1] Patent: WO2010/78449, 2010, A2, . Location in patent: Page/Page column 235.
  • 6
  • [ 590-28-3 ]
  • [ 635-21-2 ]
  • [ 1640-60-4 ]
References: [1] Chemistry Letters, 2005, vol. 34, # 10, p. 1438 - 1439.
[2] Chinese Chemical Letters, 2012, vol. 23, # 4, p. 431 - 433.
[3] Journal of Chemical Research, 2007, # 6, p. 358 - 361.
  • 7
  • [ 635-21-2 ]
  • [ 1640-60-4 ]
References: [1] Tetrahedron, 1997, vol. 53, # 25, p. 8457 - 8478.
[2] Journal of the American Chemical Society, 1947, vol. 69, p. 940.
[3] Patent: US5688803, 1997, A, .
  • 8
  • [ 635-21-2 ]
  • [ 162135-93-5 ]
References: [1] Australian Journal of Chemistry, 1997, vol. 50, # 5, p. 473 - 478.
 

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