Home Cart 0 Sign in  

[ CAS No. 24629-25-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 24629-25-2
Chemical Structure| 24629-25-2
Structure of 24629-25-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 24629-25-2 ]

Related Doc. of [ 24629-25-2 ]

Alternatived Products of [ 24629-25-2 ]

Product Details of [ 24629-25-2 ]

CAS No. :24629-25-2 MDL No. :MFCD00004731
Formula : C6H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :VTQHAQXFSHDMHT-NTSWFWBYSA-N
M.W :117.19 Pubchem ID :2724027
Synonyms :

Calculated chemistry of [ 24629-25-2 ]

Physicochemical Properties

Num. heavy atoms : 8
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 : 34.83
TPSA : 46.25 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) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 0.36
Log Po/w (WLOGP) : 0.35
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : 0.2
Consensus Log Po/w : 0.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.6
Solubility : 29.8 mg/ml ; 0.254 mol/l
Class : Very soluble
Log S (Ali) : -0.9
Solubility : 14.9 mg/ml ; 0.127 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.57
Solubility : 31.3 mg/ml ; 0.267 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 24629-25-2 ]

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 [ 24629-25-2 ]

* 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 [ 24629-25-2 ]
  • Downstream synthetic route of [ 24629-25-2 ]

[ 24629-25-2 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 73-32-5 ]
  • [ 24629-25-2 ]
YieldReaction ConditionsOperation in experiment
4.5 g With lithium aluminium tetrahydride In tetrahydrofuran for 20 h; Reflux; Inert atmosphere L-Isoleucinol 3: L-Isoleucinol was prepared following a reported procedure61 with slight modifications. Under nitrogen, 2.5 equiv of Lithium aluminium hydride (7.2 g, 0.19 mol) was stirred in dry THF (120 mL). Then L-isoleucine (10 g, 0.08 mol) was added in portions and the suspension was refluxed for 20 h.
After cooling to room temperature, ethyl acetate was added and the reaction mixture was poured carefully to concentrated sodium hydroxide solution.
The organic layer was extracted with water and dried with sodium sulphate.
4.5 g of yellow liquid isoleucinol was obtained after removing the solvents.
The product was used without further purification. 1H NMR (400 MHz, CDCl3): δ 0.75-0.90 (6H, m), 1.01-1.17 (1H, m), 1.22-1.36 (1H, m), 1.37-1.50 (1H, m), 2.48 (2H, br s), 2.50-2.65 (1H, m), 3.19-3.29 (1H, m), 3.57 (1H, dd, J = 3.27, 10.64 Hz) ppm.
Reference: [1] Synthetic Communications, 1996, vol. 26, # 4, p. 703 - 706
[2] Russian Chemical Bulletin, 2008, vol. 57, # 9, p. 1981 - 1988
[3] Helvetica Chimica Acta, 2004, vol. 87, # 1, p. 90 - 105
[4] Journal of Organic Chemistry, 1993, vol. 58, # 13, p. 3568 - 3571
[5] Chemical Communications, 1997, # 12, p. 1087 - 1088
[6] Tetrahedron Asymmetry, 2006, vol. 17, # 13, p. 2028 - 2033
[7] Tetrahedron, 2006, vol. 62, # 29, p. 6782 - 6791
[8] Chemical and pharmaceutical bulletin, 1965, vol. 13, # 8, p. 995 - 1000
[9] Tetrahedron Asymmetry, 2009, vol. 20, # 18, p. 2077 - 2089
[10] Tetrahedron Letters, 2009, vol. 50, # 21, p. 2509 - 2511
[11] Heterocycles, 2009, vol. 77, # 2, p. 865 - 872
[12] Chemical Communications, 2013, vol. 49, # 46, p. 5265 - 5267
[13] ACS Medicinal Chemistry Letters, 2013, vol. 4, # 7, p. 666 - 670
[14] Journal of Organometallic Chemistry, 2013, vol. 729, p. 46 - 52
[15] Journal of Molecular Catalysis A: Chemical, 2013, vol. 379, p. 225 - 233
[16] Chirality, 2013, vol. 25, # 2, p. 119 - 125
[17] Inorganica Chimica Acta, 2014, vol. 409, # PART B, p. 244 - 253
[18] Journal of Organic Chemistry, 2015, vol. 80, # 20, p. 9926 - 9941
[19] Chemistry - A European Journal, 2016, vol. 22, # 43, p. 15529 - 15535
[20] Tetrahedron Asymmetry, 2017, vol. 28, # 12, p. 1675 - 1685
  • 2
  • [ 73-32-5 ]
  • [ 24629-25-2 ]
Reference: [1] Beilstein Journal of Organic Chemistry, 2015, vol. 11, p. 524 - 529
  • 3
  • [ 1044283-23-9 ]
  • [ 24629-25-2 ]
Reference: [1] Patent: WO2008/94846, 2008, A1, . Location in patent: Page/Page column 6; 94; 96-98; Sheet 15/20
  • 4
  • [ 73-32-5 ]
  • [ 24629-25-2 ]
Reference: [1] Synthesis, 2012, vol. 44, # 7, p. 1057 - 1062
  • 5
  • [ 2577-46-0 ]
  • [ 24629-25-2 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1991, vol. 100, # 1, p. 63 - 77
[2] Chemical and Pharmaceutical Bulletin, 1969, vol. 17, p. 2075 - 2082
  • 6
  • [ 921-74-4 ]
  • [ 24629-25-2 ]
Reference: [1] Chemical and pharmaceutical bulletin, 1965, vol. 13, # 8, p. 995 - 1000
  • 7
  • [ 911672-00-9 ]
  • [ 24629-25-2 ]
Reference: [1] Tetrahedron Letters, 1968, p. 3575 - 3578
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 24629-25-2 ]

Amino Acid Derivatives

Chemical Structure| 53448-09-2

[ 53448-09-2 ]

(R)-2-Amino-4-methylpentan-1-ol

Similarity: 0.95

Chemical Structure| 7533-40-6

[ 7533-40-6 ]

(S)-2-Amino-4-methylpentan-1-ol

Similarity: 0.95

Chemical Structure| 2026-48-4

[ 2026-48-4 ]

(S)-2-Amino-3-methylbutan-1-ol

Similarity: 0.90

Chemical Structure| 4276-09-9

[ 4276-09-9 ]

D-Valinol

Similarity: 0.90

Chemical Structure| 16369-05-4

[ 16369-05-4 ]

2-Amino-3-methylbutan-1-ol

Similarity: 0.90