Home Cart 0 Sign in  

[ CAS No. 22724-81-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 22724-81-8
Chemical Structure| 22724-81-8
Structure of 22724-81-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 22724-81-8 ]

Related Doc. of [ 22724-81-8 ]

Alternatived Products of [ 22724-81-8 ]

Product Details of [ 22724-81-8 ]

CAS No. :22724-81-8 MDL No. :MFCD02683229
Formula : C5H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :ULAXUFGARZZKTK-YFKPBYRVSA-N
M.W : 103.16 Pubchem ID :6951248
Synonyms :

Calculated chemistry of [ 22724-81-8 ]

Physicochemical Properties

Num. heavy atoms : 7
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 : 30.02
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) : -6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : -0.08
Log Po/w (WLOGP) : 0.11
Log Po/w (MLOGP) : 0.23
Log Po/w (SILICOS-IT) : -0.04
Consensus Log Po/w : 0.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.23
Solubility : 60.6 mg/ml ; 0.587 mol/l
Class : Very soluble
Log S (Ali) : -0.44
Solubility : 37.5 mg/ml ; 0.364 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.52
Solubility : 31.0 mg/ml ; 0.301 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 22724-81-8 ]

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 [ 22724-81-8 ]

* 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 [ 22724-81-8 ]
  • Downstream synthetic route of [ 22724-81-8 ]

[ 22724-81-8 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 6600-40-4 ]
  • [ 22724-81-8 ]
Reference: [1] Helvetica Chimica Acta, 2000, vol. 83, # 9, p. 2594 - 2606
[2] Journal of Organic Chemistry, 1983, vol. 48, # 13, p. 2141 - 2146
[3] Tetrahedron Letters, 1999, vol. 40, # 30, p. 5581 - 5582
[4] Bioorganic and Medicinal Chemistry, 2001, vol. 9, # 5, p. 1213 - 1219
[5] Bulletin des Societes Chimiques Belges, 1985, vol. 94, # 8, p. 605 - 614
[6] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 21, p. 6305 - 6312,8
[7] Chemistry - A European Journal, 2014, vol. 20, # 46, p. 15021 - 15030
  • 2
  • [ 56558-30-6 ]
  • [ 22724-81-8 ]
Reference: [1] Journal of Organic Chemistry, 2010, vol. 75, # 1, p. 219 - 221
  • 3
  • [ 4146-04-7 ]
  • [ 22724-81-8 ]
  • [ 80696-30-6 ]
Reference: [1] Patent: WO2010/148191, 2010, A2, . Location in patent: Page/Page column 45-49; 59
  • 4
  • [ 6600-40-4 ]
  • [ 22724-81-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 3, p. 540 - 544
  • 5
  • [ 145842-50-8 ]
  • [ 22724-81-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1992, # 21, p. 2885 - 2890
  • 6
  • [ 29582-96-5 ]
  • [ 22724-81-8 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1985, vol. 94, # 8, p. 605 - 614
Same Skeleton Products
Historical Records

Pharmaceutical Intermediates of
[ 22724-81-8 ]

Telaprevir Intermediates

Chemical Structure| 98-97-5

[ 98-97-5 ]

Pyrazine-2-carboxylic acid

Related Functional Groups of
[ 22724-81-8 ]

Amino Acid Derivatives

Chemical Structure| 53448-09-2

[ 53448-09-2 ]

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

Similarity: 0.90

Chemical Structure| 7533-40-6

[ 7533-40-6 ]

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

Similarity: 0.90

Chemical Structure| 24629-25-2

[ 24629-25-2 ]

(2S,3S)-2-Amino-3-methylpentan-1-ol

Similarity: 0.86

Chemical Structure| 4276-09-9

[ 4276-09-9 ]

D-Valinol

Similarity: 0.76

Chemical Structure| 16369-05-4

[ 16369-05-4 ]

2-Amino-3-methylbutan-1-ol

Similarity: 0.76