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[ CAS No. 629-30-1 ] {[proInfo.proName]}

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Chemical Structure| 629-30-1
Chemical Structure| 629-30-1
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Product Details of [ 629-30-1 ]

CAS No. :629-30-1 MDL No. :MFCD00002987
Formula : C7H16O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SXCBDZAEHILGLM-UHFFFAOYSA-N
M.W : 132.20 Pubchem ID :12381
Synonyms :

Calculated chemistry of [ 629-30-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.09
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 0.83
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : 0.96
Log Po/w (SILICOS-IT) : 1.19
Consensus Log Po/w : 1.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.79
Solubility : 21.6 mg/ml ; 0.163 mol/l
Class : Very soluble
Log S (Ali) : -1.26
Solubility : 7.23 mg/ml ; 0.0547 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.53
Solubility : 3.92 mg/ml ; 0.0296 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 629-30-1 ]

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 [ 629-30-1 ]

* 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 [ 629-30-1 ]
  • Downstream synthetic route of [ 629-30-1 ]

[ 629-30-1 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 1701-24-2 ]
  • [ 629-30-1 ]
  • [ 372-31-6 ]
  • [ 124467-00-1 ]
  • [ 1701-18-4 ]
Reference: [1] Patent: US5114940, 1992, A,
  • 2
  • [ 629-30-1 ]
  • [ 10160-24-4 ]
YieldReaction ConditionsOperation in experiment
88% With sulfuric acid; hydrogen bromide In water; toluene for 26 h; Reflux; Large scale In a 50-liter glass reactor equipped with a stirring and thermometer, 4860 g of 40percent hydrobromic acid, 2110 g of concentrated sulfuric acid, 25000 ml of toluene, 2710 g of 1,7-heptanediol were added, stirring was started, and the temperature was increased to reflux for 26 hours.Sampling material without remaining, stop the reaction, stratification, the aqueous layer was extracted once with 5000ml of toluene, the combined organic layers were washed once with 5000ml saturated saline, and then washed with saturated sodium bicarbonate solution to neutrality, separated into aqueous layers, organic The solvent was removed from the layer to obtain 3780 g of crude 7-bromo-1-heptanol, and the crude product of 7-bromo-1-heptanol was subjected to high vacuum distillation. The temperature of the oil bath was 110° C. and the degree of vacuum was 42 Pa.The collection temperature is 74° C. to obtain 3520 g of 7-bromo-1-heptanol.Content 99.4percent, yield 88percent.
62% With hydrogen bromide In water; benzeneReflux; Dean-Stark apparatus Example 3
Synthesis of (8Z,14Z)-16-(3-Ethyloxirane-2-yl)hexadeca-8,14-dienoic Acid (3)
Heptane-1,7-diol (36.0 g, 272 mmol; Alfa Aesar) and aq. 48percent HBr (38 mL) were heated under reflux in benzene (400 mL) with water removal using a Dean-Stark apparatus.
After 12 h, all volatiles were removed in vacuo and the residue was purified by SiO2 column chromatography using a gradient of 10-30percent EtOAc/hexanes as eluent to give 7-bromoheptan-1-ol (26.22 g, 62percent) as colorless oil. TLC: 50percent EtOAc/hexanes, Rf 0.4; 1H NMR (400 MHz, CDCl3) δ 3.61 (t, 2H, J = 7.1 Hz), 3.39 (t, 2H, J = 6.8 Hz), 1.80-1.88 (m, 2H), 1.52-1.58 (m, 2H), 1.30-1.46 (m, 6H).
62% With hydrogen bromide In water; benzene for 16 h; Reflux 7- bromoheptane-l-ol1 (2): Heptane- 1,7-diol (36.0 g, 272 mmol; Alfa Aesar) and aq. 48percent HBr (38 mL, 0.9 equiv.) were heated under reflux in benzene (400 mL) with water removal using a Dean-Stark apparatus. After 16 h, all volatiles were removed in vacuo and the residue was purified by Si02 column chromatography using a gradient of 10-30percent EtOAc/hexanes as eluent to give 7-bromoheptan-l-ol (26.22 g, 62percent) as a colorless oil. TLC: 50percent EtOAc/hexanes, Rf ~ 0.40; NMR (400 MHz, CDC13) δ 3.61 (t, 2H, J = 7.1 Hz), 3.39 (t, 2H, J= 6.8 Hz), 1.80- 1.88 (m, 2H), 1.52-1.58 (m, 2H), 1.30-1.46 (m, 6H).
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 32, p. 8110 - 8113
[2] Patent: CN107417496, 2017, A, . Location in patent: Paragraph 0012; 0013; 0014
[3] Polish Journal of Chemistry, 2004, vol. 78, # 7, p. 937 - 942
[4] Journal of Natural Products, 2016, vol. 79, # 1, p. 244 - 247
[5] Journal of Heterocyclic Chemistry, 1990, vol. 27, # 5, p. 1233 - 1239
[6] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2010, vol. 49, # 12, p. 1648 - 1652
[7] Natural Product Research, 2009, vol. 23, # 11, p. 1029 - 1034
[8] Organic Process Research and Development, 2003, vol. 7, # 3, p. 339 - 340
[9] Synthesis, 1985, # 12, p. 1161 - 1162
[10] Chinese Chemical Letters, 2017, vol. 28, # 3, p. 558 - 562
[11] Bioscience, Biotechnology and Biochemistry, 2005, vol. 69, # 7, p. 1348 - 1352
[12] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1983, vol. 37, # 6, p. 537 - 548
[13] Canadian Journal of Chemistry, 1994, vol. 72, # 6, p. 1500 - 1511
[14] Journal of Organic Chemistry, 1980, vol. 45, # 20, p. 3952 - 3957
[15] Tetrahedron, 1992, vol. 48, # 16, p. 3413 - 3428
[16] Patent: EP2208720, 2010, A1, . Location in patent: Page/Page column 22
[17] Journal of Medicinal Chemistry, 2011, vol. 54, # 12, p. 4109 - 4118
[18] Patent: WO2012/138706, 2012, A1, . Location in patent: Page/Page column 76
[19] Canadian Journal of Chemistry, 1992, vol. 70, # 5, p. 1427 - 1445
[20] Synthetic Communications, 2013, vol. 43, # 21, p. 2846 - 2852
[21] Monatshefte fuer Chemie, 1965, vol. 96, p. 1766 - 1780
[22] Journal of the American Chemical Society, 1978, vol. 100, # 15, p. 4878 - 4884
[23] Journal of the American Chemical Society, 1990, vol. 112, # 15, p. 5844 - 5850
[24] Journal of the American Chemical Society, 1987, vol. 109, p. 4976
[25] Synthesis, 1993, # 1, p. 149 - 152
[26] Agricultural and Biological Chemistry, 1985, vol. 49, # 1, p. 141 - 148
[27] Synthesis, 2003, # 8, p. 1187 - 1190
[28] Angewandte Chemie - International Edition, 2005, vol. 44, # 30, p. 4731 - 4735
[29] Chemistry Letters, 1994, # 10, p. 1789 - 1792
[30] Journal of chemical ecology, 2002, vol. 28, # 6, p. 1191 - 1208
[31] Patent: WO2005/19164, 2005, A2, . Location in patent: Page/Page column 16
[32] Bioscience, Biotechnology and Biochemistry, 2009, vol. 73, # 7, p. 1618 - 1622
[33] Bioorganic and Medicinal Chemistry, 2010, vol. 18, # 2, p. 605 - 611
[34] Synthesis (Germany), 2013, vol. 45, # 11, p. 1513 - 1518
[35] Angewandte Chemie - International Edition, 2014, vol. 53, # 27, p. 6910 - 6913[36] Angew. Chem., 2014, vol. 126, # 27, p. 7030 - 7033,4
[37] Bulletin of the Korean Chemical Society, 2011, vol. 32, p. 3120 - 3122
  • 3
  • [ 629-30-1 ]
  • [ 10160-24-4 ]
  • [ 4549-31-9 ]
Reference: [1] Journal of Organic Chemistry, 2000, vol. 65, # 18, p. 5837 - 5838
[2] Liebigs Annalen der Chemie, 1991, # 6, p. 569 - 574
  • 4
  • [ 629-30-1 ]
  • [ 3710-42-7 ]
YieldReaction ConditionsOperation in experiment
76% With dihydrogen peroxide; sodium hydroxide In water at 79.84℃; for 8 h; Schlenk technique General procedure: All experiments to test the catalytic activity were performed in a Schlenk tube (50mL vol.) attached to a condenser. The catalytic activity was evaluated for HDO oxidation in basic aqueous media with H2O2 as oxidant to obtain HCA. In a typical reaction procedure, aliphatic diol (0.5mmol) and catalyst (25mg) were weighed and dispersed in deionized water (3.5mL) in a Schenk tube. 30percent H2O2 (0.75mL) and 0.5M NaOH (0.75mL) were added to the above mixture, and then the Schlenk tube was mounted on a preheated oil bath at 353K. The mixture was allowed to react for various time intervals with continuous magnetic stirring (500 rpm). After the reaction, a part of the resultant solution was diluted 20 times with an aqueous H2SO4 (10mM) solution, and the catalyst was filtered off using a 0.20μm filter (Milex®-LG). The obtained filtrate was analyzed by high performance liquid chromatography (HPLC, WATERS 600) using an Aminex HPX-87H column (Bio-Rad Laboratories, Inc.) attached to a refractive index detector. An aqueous 10mM H2SO4 solution (eluent) was run through the column (maintained at 323K) at a flow rate of 0.5mLmin−1. The conversion and yield(s) were determined with a calibration curve method using commercial products.
Reference: [1] Catalysis Today, 2016, vol. 265, p. 231 - 239
  • 5
  • [ 629-30-1 ]
  • [ 10160-24-4 ]
  • [ 4549-31-9 ]
Reference: [1] Journal of Organic Chemistry, 2000, vol. 65, # 18, p. 5837 - 5838
[2] Liebigs Annalen der Chemie, 1991, # 6, p. 569 - 574
  • 6
  • [ 629-30-1 ]
  • [ 4549-31-9 ]
Reference: [1] Journal of the Korean Chemical Society, 2011, vol. 55, # 4, p. 685 - 690
[2] Tetrahedron, 2007, vol. 63, # 6, p. 1360 - 1365
[3] Biochemical Journal, 1947, vol. 41, p. 57
[4] Archiv der Pharmazie (Weinheim, Germany), 1935, p. 326[5] Zhurnal Obshchei Khimii, 1935, vol. 5, p. 1511[6] Chem. Zentralbl., 1936, vol. 107, # II, p. 2371
[7] Monatshefte fuer Chemie, 1927, vol. 48, p. 735[8] Organic Syntheses, 1931, vol. 11, p. 43
[9] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981, p. 336 - 343
[10] Asian Journal of Chemistry, 2010, vol. 22, # 9, p. 6945 - 6954
  • 7
  • [ 629-30-1 ]
  • [ 54049-24-0 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1986, vol. 59, # 11, p. 3535 - 3539
[2] Journal of Natural Products, 2016, vol. 79, # 1, p. 244 - 247
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