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[ CAS No. 99512-10-4 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 99512-10-4
Chemical Structure| 99512-10-4
Chemical Structure| 99512-10-4
Structure of 99512-10-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 99512-10-4 ]

CAS No. :99512-10-4 MDL No. :MFCD18389919
Formula : C7H5N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VKQPDHKSUIHUDF-UHFFFAOYSA-N
M.W : 163.13 Pubchem ID :11491982
Synonyms :

Calculated chemistry of [ 99512-10-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.38
TPSA : 95.63 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) : -6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.94
Log Po/w (XLOGP3) : 0.93
Log Po/w (WLOGP) : 1.06
Log Po/w (MLOGP) : -0.31
Log Po/w (SILICOS-IT) : -1.06
Consensus Log Po/w : 0.31

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.74
Solubility : 2.96 mg/ml ; 0.0181 mol/l
Class : Very soluble
Log S (Ali) : -2.52
Solubility : 0.488 mg/ml ; 0.00299 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.5
Solubility : 5.21 mg/ml ; 0.0319 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 99512-10-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P302+P352 UN#:3439
Hazard Statements:H302-H311-H317 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 99512-10-4 ]

* 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 [ 99512-10-4 ]
  • Downstream synthetic route of [ 99512-10-4 ]

[ 99512-10-4 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 36389-13-6 ]
  • [ 6393-40-4 ]
  • [ 99512-10-4 ]
Reference: [1] Farmaco, 2001, vol. 56, # 10, p. 799 - 802
[2] Farmaco, 2001, vol. 56, # 10, p. 799 - 802
  • 2
  • [ 99512-10-4 ]
  • [ 6968-22-5 ]
YieldReaction ConditionsOperation in experiment
83% With hydrogenchloride In water for 48 h; Heating / reflux A mixture of 3-amino-4-nitro-benzonitrile (1.2g, 7.36 mmol), concentrated HC1 (50 mL), and water (100 mL) was heated to reflux for 2 days. Cooled to room temperature and collected orange solid by filtration. Washed solid with water until wash was neutral, to provide 1.11 g (83percent) of 3-amino-4-nitro-benzoic acid.
Reference: [1] Patent: WO2004/76424, 2004, A1, . Location in patent: Page 268
  • 3
  • [ 99512-10-4 ]
  • [ 17626-40-3 ]
YieldReaction ConditionsOperation in experiment
70% With hydrogen In ethanol EXAMPLE 101
3,4-diaminobenzonitrile
3-Amino-4-nitrobenzonitrile (20.00 g, 0.042 mol) was hydrogenated under 50 psi of hydrogen gas in 250 mL of anhydrous ethanol with 1.00 g of 10percent Pd/C for 5 hours.
The mixture was then filtered through a pad of celite and the filtrate concentrated.
Trituration of the resulting solid with diethyl ether afforded 11.40 g of the desired product as a tan solid (70percent).
1H NMR (CD3OD): δ6.88 (m, 2H), 6.65 (d, 2H, J=8.53 Hz).
Reference: [1] Patent: US6221914, 2001, B1,
  • 4
  • [ 1635-61-6 ]
  • [ 99512-10-4 ]
YieldReaction ConditionsOperation in experiment
23% With zinc(II) cyanide In DMF (N,N-dimethyl-formamide) at 120℃; for 96 h; A solution of 5-chloro-2-nitro-aniline (6.902g, 40 mmol), Zn(CN)2 (2.818g, 24 mmol), and Pd(PPh3)4 (2.31 lg, 2 mmol) in DMF (40 mL) was heated to 120oC for 4 days. Cooled to room temperature. Partitioned between ethyl acetate and water. The organic layer was washed with brine, dried (MgSO4), filtered, and concentrated under vacuum. The residue was purified by flash column chromatography on silica gel with 4:1 hexanes/ethyl acetate to provide 1.49g (23percent) of 3-amino-4-nitro-benzonitrile.
Reference: [1] Patent: WO2004/76424, 2004, A1, . Location in patent: Page 268
  • 5
  • [ 5228-61-5 ]
  • [ 557-21-1 ]
  • [ 99512-10-4 ]
YieldReaction ConditionsOperation in experiment
63%
Stage #1: at 20℃; for 0.75 h;
Stage #2: at 90℃; for 18 h;
Step 1: 3-Amino-4-nitrobenzonitrile (274) [0431] A suspension of bromoarene 2 (801mg; 3.7 MMOL) and zinc cyanide (570mg; 4. 85MMOL ; 1. 3eq. ) in degassed DIMETHYLFORMAMIDE (15 mL) was stirred at room temperature under nitrogen in the dark for 45 min and then treated with tetrakis (TRIPHENYLPHOSPHINE) PALLADIUM (O) (310mg, 1. 6MMOL). The mixture was stirred at 90°C for 18h; filtered through a celite pad, concentrated under reduced pressure and purified by flash chromatography on silica gel, eluent EtOAc-hexane (1 : 1) to afford the title compound 274 (380 mg, 63percent YIELD). H NMR: (400.2 MHz, CDCI3) 8 (ppm): 8.22 (d, J=8.6 Hz; 1H); 7.19 (d, J=1.8 Hz; 1H) ; 6.95 (dd, J=1.8, 8.6 Hz; 1H) ; 6.27 (bs; 2H). MS: CALC : 163.1 ; found: 164.1 (M+H)
Reference: [1] Patent: WO2005/30704, 2005, A1, . Location in patent: Page/Page column 243
  • 6
  • [ 36389-13-6 ]
  • [ 6393-40-4 ]
  • [ 99512-10-4 ]
Reference: [1] Farmaco, 2001, vol. 56, # 10, p. 799 - 802
[2] Farmaco, 2001, vol. 56, # 10, p. 799 - 802
  • 7
  • [ 619-72-7 ]
  • [ 100-01-6 ]
  • [ 99512-10-4 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 15, p. 4878 - 4888
  • 8
  • [ 17162-41-3 ]
  • [ 619-72-7 ]
  • [ 100-01-6 ]
  • [ 99512-10-4 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 15, p. 4878 - 4888
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