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[ CAS No. 101-79-1 ] {[proInfo.proName]}

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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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 101-79-1
Chemical Structure| 101-79-1
Chemical Structure| 101-79-1
Structure of 101-79-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 101-79-1 ]

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Alternatived Products of [ 101-79-1 ]

Product Details of [ 101-79-1 ]

CAS No. :101-79-1 MDL No. :MFCD00043925
Formula : C12H10ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :YTISFYMPVILQRL-UHFFFAOYSA-N
M.W : 219.67 Pubchem ID :7578
Synonyms :

Calculated chemistry of [ 101-79-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.37
TPSA : 35.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.45
Log Po/w (XLOGP3) : 2.67
Log Po/w (WLOGP) : 3.72
Log Po/w (MLOGP) : 3.22
Log Po/w (SILICOS-IT) : 2.94
Consensus Log Po/w : 3.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.34
Solubility : 0.0995 mg/ml ; 0.000453 mol/l
Class : Soluble
Log S (Ali) : -3.06
Solubility : 0.19 mg/ml ; 0.000867 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.92
Solubility : 0.00265 mg/ml ; 0.0000121 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 101-79-1 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501 UN#:3077
Hazard Statements:H302-H317-H318-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 101-79-1 ]

* 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 [ 101-79-1 ]
  • Downstream synthetic route of [ 101-79-1 ]

[ 101-79-1 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 1836-74-4 ]
  • [ 101-79-1 ]
YieldReaction ConditionsOperation in experiment
89%
Stage #1: With hydrazine hydrate In ethanol at 28 - 30℃; for 0.166667 h;
Stage #2: at 50 - 60℃;
General procedure: A mixture of 1-substituted-4-nitrobenzene (9.3mmol) and N2H4*H2O (27.9 mmol) in 20 ml ethanol was stirred for 10 min at 28-30 °C. The suspension of Raney-Ni in water (0.02 g, 4.41 ml) was added by stirring in three portions at 10 minute intervals. After 30 min, when reaction had subsided, stirring was continued for further 6 h at 50-60 °C. The catalyst was removed by filtration. The solvent was evaporated to obtain compounds 6-10:
Reference: [1] Green Chemistry, 2017, vol. 19, # 14, p. 3400 - 3407
[2] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 7, p. 1588 - 1592
[3] Journal of Medicinal Chemistry, 2013, vol. 56, # 11, p. 4811 - 4815
[4] Pharmazie, 1980, vol. 35, # 2, p. 78 - 80
[5] Pharmazie, 1980, vol. 35, # 2, p. 78 - 80
[6] Journal of the Chemical Society, 1927, p. 1171
[7] Journal of the Chemical Society, 1929, p. 2367
[8] Journal of the Chemical Society, 1929, p. 2367
[9] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 16, p. 4477 - 4492
[10] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1978, vol. 16, p. 810 - 814
[11] Chemical and Pharmaceutical Bulletin, 1986, vol. 34, # 2, p. 701 - 712
[12] Journal of Medicinal Chemistry, 2002, vol. 45, # 1, p. 219 - 232
[13] Patent: US5312830, 1994, A,
[14] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 14, p. 3895 - 3898
[15] Patent: WO2013/60029, 2013, A1, . Location in patent: Paragraph 0138
[16] Patent: WO2013/63100, 2013, A1, . Location in patent: Paragraph 0138
[17] MedChemComm, 2015, vol. 6, # 4, p. 671 - 676
[18] European Journal of Medicinal Chemistry, 2016, vol. 113, p. 273 - 292
[19] Journal of Materials Chemistry A, 2018, vol. 6, # 34, p. 16680 - 16689
[20] Chemistry - A European Journal, 2018, vol. 24, # 54, p. 14418 - 14424
[21] Chem.Abstr., 1976, vol. 85, # 20843,
[22] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 9, p. 322
  • 2
  • [ 106-48-9 ]
  • [ 101-79-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 16, p. 4477 - 4492
[2] Journal of Medicinal Chemistry, 2002, vol. 45, # 1, p. 219 - 232
[3] Journal of Medicinal Chemistry, 2013, vol. 56, # 11, p. 4811 - 4815
[4] MedChemComm, 2015, vol. 6, # 4, p. 671 - 676
[5] European Journal of Medicinal Chemistry, 2016, vol. 113, p. 273 - 292
[6] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 7, p. 1588 - 1592
[7] Chem.Abstr., 1976, vol. 85, # 20843,
  • 3
  • [ 350-46-9 ]
  • [ 101-79-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 16, p. 4477 - 4492
[2] Journal of Medicinal Chemistry, 2002, vol. 45, # 1, p. 219 - 232
[3] Journal of Medicinal Chemistry, 2013, vol. 56, # 11, p. 4811 - 4815
[4] MedChemComm, 2015, vol. 6, # 4, p. 671 - 676
[5] European Journal of Medicinal Chemistry, 2016, vol. 113, p. 273 - 292
[6] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 7, p. 1588 - 1592
  • 4
  • [ 100-00-5 ]
  • [ 101-79-1 ]
Reference: [1] Journal of the Chemical Society, 1929, p. 2367
[2] Journal of the Chemical Society, 1929, p. 2367
[3] Journal of the Chemical Society, 1927, p. 1171
[4] Chem.Abstr., 1976, vol. 85, # 20843,
  • 5
  • [ 106-48-9 ]
  • [ 350-46-9 ]
  • [ 101-79-1 ]
Reference: [1] Patent: WO2013/63100, 2013, A1,
[2] Patent: WO2013/60029, 2013, A1,
  • 6
  • [ 30427-95-3 ]
  • [ 101-79-1 ]
Reference: [1] Patent: US1890256, 1928, ,
  • 7
  • [ 620-88-2 ]
  • [ 101-79-1 ]
Reference: [1] Journal of the Chemical Society, 1929, p. 2367
  • 8
  • [ 98911-23-0 ]
  • [ 526-95-4 ]
  • [ 101-79-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1985, p. 1377 - 1382
  • 9
  • [ 101-79-1 ]
  • [ 65948-19-8 ]
Reference: [1] Patent: US5002942, 1991, A,
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