Home Cart 0 Sign in  

[ CAS No. 7037-49-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 7037-49-2
Chemical Structure| 7037-49-2
Structure of 7037-49-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 7037-49-2 ]

Related Doc. of [ 7037-49-2 ]

Alternatived Products of [ 7037-49-2 ]

Product Details of [ 7037-49-2 ]

CAS No. :7037-49-2 MDL No. :MFCD02178380
Formula : C8H17NO Boiling Point : -
Linear Structure Formula :- InChI Key :DBIMLJDSPUCGGY-UHFFFAOYSA-N
M.W : 143.23 Pubchem ID :81497
Synonyms :

Calculated chemistry of [ 7037-49-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.33
TPSA : 32.26 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) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 0.57
Log Po/w (WLOGP) : 0.38
Log Po/w (MLOGP) : 0.9
Log Po/w (SILICOS-IT) : 1.54
Consensus Log Po/w : 1.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.89
Solubility : 18.5 mg/ml ; 0.129 mol/l
Class : Very soluble
Log S (Ali) : -0.82
Solubility : 21.7 mg/ml ; 0.151 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.7
Solubility : 2.83 mg/ml ; 0.0198 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.11

Safety of [ 7037-49-2 ]

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 [ 7037-49-2 ]

* 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 [ 7037-49-2 ]
  • Downstream synthetic route of [ 7037-49-2 ]

[ 7037-49-2 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 2629-72-3 ]
  • [ 7037-49-2 ]
YieldReaction ConditionsOperation in experiment
98% With hydrogenchloride; Adam’s catalyst; hydrogen In methanol; water for 46 h; Inert atmosphere Under an atmosphere of argon platinum(IV)oxide (1.45 g, 6.4 mmol) was added to a solution of 16 (10.0 g, 72.89 mmol) in MeOH (110 mL) and 32percent hydrochloric acid (18 mL).
The mixture was vigorously stirred under a low pressure of hydrogen (8 kPa) for 46 h.
The major part of the catalyst was removed by filtration and the volatiles were removed under reduced pressure.
The oily residue was taken up in 15percent aq NaOH (80 mL) and the product was extracted with CH2Cl2 (150 and 3 * 100 mL).
The pooled extracts were washed with water (20 mL) and dried over Na2SO4.
Evaporation of the volatiles and drying in vacuo yielded product 17 as a white crystalline, compact solid (10.3 g, 98percent) mp 58-60 °C. Rf = 0.2 (CH2Cl2/MeOH/28percent aq NH3 50:10:1). IR (Nujol) 3290, 1320 cm-1. 1H NMR (300 MHz, CD3OD) δ (ppm) 1.08-1.23 (m, 2H), 1.27-1.36 (m, 2H), 1.36-1.49 (m, 1H), 1.53-1.63 (m, 2H), 1.74 (br d, 2H, J ca 13.4 Hz), 2.59 (dt, 2H, J 12.4 2.6 Hz), 3.04 (td, 2H, J 12.4 2.9 Hz), 3.56 (t, 2H, J 6.6 Hz).
13C NMR (75 MHz, CD3OD) δ (ppm) 31.5, 34.8, 35.2, 38.0, 47.9, 64.0. MS (ESI, MeOH) m/z (percent) 287 (36) [2M+H]+, 144 (100) [M+H]+. C8H17NO (143.2).
Reference: [1] Bioorganic and Medicinal Chemistry, 2014, vol. 23, # 14, p. 3970 - 3990
[2] Journal of Medicinal Chemistry, 1994, vol. 37, # 16, p. 2537 - 2551
[3] Organic Letters, 2002, vol. 4, # 4, p. 549 - 552
[4] Tetrahedron, 1999, vol. 55, # 39, p. 11619 - 11639
[5] Journal of Polymer Science, 1959, vol. 40, p. 377,384
[6] Journal of the American Chemical Society, 1947, vol. 69, p. 630,631
[7] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 15, p. 2031 - 2034
[8] Patent: US5714497, 1998, A,
[9] Patent: US2010/4450, 2010, A1, . Location in patent: Page/Page column 14
[10] Patent: WO2016/124508, 2016, A1,
[11] Patent: WO2018/68297, 2018, A1, . Location in patent: Page/Page column 55
  • 2
  • [ 93524-95-9 ]
  • [ 7037-49-2 ]
YieldReaction ConditionsOperation in experiment
43% With palladium 10% on activated carbon; hydrogen In acetic acid at 20℃; for 6 h; Inert atmosphere General procedure: A solution of 3-(2’-pyridinyl)-2-propyn-1-ol (1a), or 3-(3’-pyridinyl)-2-propyn-1-ol (1b), or 3-(4’-pyridinyl)-2-propyn-1-ol (1c, 30 mg, 0.23 mmol, 1.0 eq) in AcOH (5.6 mL) was treated with 10percent Pd/C (1.2 g, 1.13 mmol, 5.0 eq) and hydrogenated at balloon pressure at room temperature. After stirring for 6 h at room temperature, the insoluble was separated by filtration through Celite eluting with MeOH and then washed with Et2O. The filtrate afforded 3-piperidin-2’-yl-propan-1-ol (2a) as a colorless solid (18.5 mg, 0.13 mmol, 57percent);
Reference: [1] Tetrahedron Letters, 2017, vol. 58, # 29, p. 2856 - 2858
  • 3
  • [ 156185-63-6 ]
  • [ 7037-49-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 15, p. 5123 - 5128
[2] Patent: WO2018/68297, 2018, A1, . Location in patent: Page/Page column 39
  • 4
  • [ 71879-55-5 ]
  • [ 7037-49-2 ]
Reference: [1] Patent: EP1553074, 2005, A1, . Location in patent: Page/Page column 80-81
  • 5
  • [ 15854-87-2 ]
  • [ 7037-49-2 ]
Reference: [1] Tetrahedron Letters, 2017, vol. 58, # 29, p. 2856 - 2858
  • 6
  • [ 7037-49-2 ]
  • [ 50-00-0 ]
  • [ 7037-30-1 ]
Reference: [1] Journal of the American Chemical Society, 1947, vol. 69, p. 630,631
[2] Patent: US2008/306082, 2008, A1, . Location in patent: Page/Page column 6
[3] Patent: US2010/4450, 2010, A1, . Location in patent: Page/Page column 14
  • 7
  • [ 7037-49-2 ]
  • [ 24424-99-5 ]
  • [ 156185-63-6 ]
YieldReaction ConditionsOperation in experiment
88% at 20℃; for 2 h; Preparation 144-(3-Aminopropyl)-piperidine-1-carboxylic acid tert-butyl ester(A). Preparation of 4-(3-hydroxypropyl)-piperidine-1-carboxylic acid tert-butyl ester; Di-tert-butyl dicarbonate (3.66 g, 16.8 mmol) is added to a stirred solution of 3-piperidin-4-yl-propan-1-ol (1.60 g, 11.2 mmol) in anhydrous dichloromethane (20 mL) at ambient temperature under nitrogen. The resultant mixture is allowed to stir for 2 hours. The mixture is directly subjected to chromatography purification on silica gel and eluted with MeOH in dichloromethane 0-3percent to give the title compound as a clear oil (2.40 g, 88percent yield).
Reference: [1] Organic Letters, 2002, vol. 4, # 4, p. 549 - 552
[2] Patent: US2008/306082, 2008, A1, . Location in patent: Page/Page column 5-6
[3] Patent: US6235731, 2001, B1,
[4] Organic and Biomolecular Chemistry, 2014, vol. 12, # 5, p. 783 - 794
[5] Tetrahedron, 1999, vol. 55, # 39, p. 11619 - 11639
[6] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 15, p. 2031 - 2034
[7] Patent: WO2018/68297, 2018, A1, . Location in patent: Page/Page column 55
  • 8
  • [ 7037-49-2 ]
  • [ 34619-03-9 ]
  • [ 156185-63-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 16, p. 2537 - 2551
[2] Patent: US5714497, 1998, A,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 7037-49-2 ]

Alcohols

Chemical Structure| 6457-49-4

[ 6457-49-4 ]

4-Piperidinemethanol

Similarity: 0.95

Chemical Structure| 297172-16-8

[ 297172-16-8 ]

(4-Methylpiperidin-4-yl)methanol

Similarity: 0.91

Chemical Structure| 144539-77-5

[ 144539-77-5 ]

(S)-Piperidin-3-ylmethanol

Similarity: 0.88

Chemical Structure| 20691-89-8

[ 20691-89-8 ]

1-Methyl-4-piperidinemethanol

Similarity: 0.88

Chemical Structure| 90226-87-2

[ 90226-87-2 ]

(1-Ethylpiperidin-4-yl)methanol

Similarity: 0.88

Related Parent Nucleus of
[ 7037-49-2 ]

Aliphatic Heterocycles

Chemical Structure| 297172-16-8

[ 297172-16-8 ]

(4-Methylpiperidin-4-yl)methanol

Similarity: 0.91

Chemical Structure| 37675-20-0

[ 37675-20-0 ]

(R)-(Piperidin-3-yl)methanol

Similarity: 0.88

Chemical Structure| 144539-77-5

[ 144539-77-5 ]

(S)-Piperidin-3-ylmethanol

Similarity: 0.88

Chemical Structure| 20691-89-8

[ 20691-89-8 ]

1-Methyl-4-piperidinemethanol

Similarity: 0.88

Chemical Structure| 90226-87-2

[ 90226-87-2 ]

(1-Ethylpiperidin-4-yl)methanol

Similarity: 0.88

Piperidines

Chemical Structure| 6457-49-4

[ 6457-49-4 ]

4-Piperidinemethanol

Similarity: 0.95

Chemical Structure| 297172-16-8

[ 297172-16-8 ]

(4-Methylpiperidin-4-yl)methanol

Similarity: 0.91

Chemical Structure| 144539-77-5

[ 144539-77-5 ]

(S)-Piperidin-3-ylmethanol

Similarity: 0.88

Chemical Structure| 20691-89-8

[ 20691-89-8 ]

1-Methyl-4-piperidinemethanol

Similarity: 0.88

Chemical Structure| 90226-87-2

[ 90226-87-2 ]

(1-Ethylpiperidin-4-yl)methanol

Similarity: 0.88