Home Cart 0 Sign in  
X

[ CAS No. 1004-24-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1004-24-6
Chemical Structure| 1004-24-6
Chemical Structure| 1004-24-6
Structure of 1004-24-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1004-24-6 ]

Related Doc. of [ 1004-24-6 ]

Alternatived Products of [ 1004-24-6 ]

Product Details of [ 1004-24-6 ]

CAS No. :1004-24-6 MDL No. :MFCD00045564
Formula : C8H14O Boiling Point : -
Linear Structure Formula :- InChI Key :VEDQBZWFMDUFHU-UHFFFAOYSA-N
M.W : 126.20 Pubchem ID :13860
Synonyms :

Calculated chemistry of [ 1004-24-6 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.14
TPSA : 20.23 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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 1.28
Log Po/w (WLOGP) : 1.73
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 1.77

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.36
Solubility : 5.47 mg/ml ; 0.0434 mol/l
Class : Very soluble
Log S (Ali) : -1.3
Solubility : 6.26 mg/ml ; 0.0496 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.49
Solubility : 4.07 mg/ml ; 0.0323 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 1004-24-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1004-24-6 ]

* 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 [ 1004-24-6 ]
  • Downstream synthetic route of [ 1004-24-6 ]

[ 1004-24-6 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 145576-28-9 ]
  • [ 1004-24-6 ]
Reference: [1] Journal of Organic Chemistry, 1993, vol. 58, # 8, p. 2110 - 2114
[2] Patent: WO2015/5901, 2015, A1, . Location in patent: Page/Page column 568
  • 2
  • [ 934-69-0 ]
  • [ 1004-24-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1981, vol. 24, # 4, p. 404 - 408
  • 3
  • [ 3618-04-0 ]
  • [ 1004-24-6 ]
Reference: [1] Journal of Organic Chemistry, 1993, vol. 58, # 8, p. 2110 - 2114
  • 4
  • [ 17159-79-4 ]
  • [ 1004-24-6 ]
Reference: [1] Journal of Organic Chemistry, 1993, vol. 58, # 8, p. 2110 - 2114
  • 5
  • [ 3399-21-1 ]
  • [ 1004-24-6 ]
Reference: [1] Journal of the Chemical Society, 1953, p. 399,402
  • 6
  • [ 3236-47-3 ]
  • [ 1004-24-6 ]
Reference: [1] Journal of the Chemical Society, 1953, p. 399,402
  • 7
  • [ 115506-09-7 ]
  • [ 1004-24-6 ]
  • [ 3236-48-4 ]
Reference: [1] Journal of the Chemical Society, 1953, p. 399,402
  • 8
  • [ 116076-50-7 ]
  • [ 1004-24-6 ]
  • [ 3236-47-3 ]
Reference: [1] Journal of the Chemical Society, 1953, p. 399,402
  • 9
  • [ 75-11-6 ]
  • [ 1004-24-6 ]
  • [ 849671-56-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 16, p. 4642 - 4646
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1004-24-6 ]

Alkenes

Chemical Structure| 1679-51-2

[ 1679-51-2 ]

Cyclohex-3-en-1-ylmethanol

Similarity: 0.71

Chemical Structure| 7540-51-4

[ 7540-51-4 ]

(S)-3,7-Dimethyloct-6-en-1-ol

Similarity: 0.71

Chemical Structure| 25125-21-7

[ 25125-21-7 ]

1-Hydroxymethyl-3-cyclopentene

Similarity: 0.71

Chemical Structure| 98-55-5

[ 98-55-5 ]

2-(4-Methylcyclohex-3-en-1-yl)propan-2-ol

Similarity: 0.68

Chemical Structure| 10482-56-1

[ 10482-56-1 ]

(S)-2-(4-Methylcyclohex-3-en-1-yl)propan-2-ol

Similarity: 0.68

Aliphatic Cyclic Hydrocarbons

Chemical Structure| 3236-48-4

[ 3236-48-4 ]

trans-1,4-Cyclohexanedimethanol

Similarity: 0.72

Chemical Structure| 65376-05-8

[ 65376-05-8 ]

(1R,2R)-Cyclohexane-1,2-diyldimethanol

Similarity: 0.72

Chemical Structure| 3205-34-3

[ 3205-34-3 ]

(1S,2S)-Cyclohexane-1,2-diyldimethanol

Similarity: 0.72

Chemical Structure| 1679-51-2

[ 1679-51-2 ]

Cyclohex-3-en-1-ylmethanol

Similarity: 0.71

Chemical Structure| 25125-21-7

[ 25125-21-7 ]

1-Hydroxymethyl-3-cyclopentene

Similarity: 0.71

Alcohols

Chemical Structure| 3236-48-4

[ 3236-48-4 ]

trans-1,4-Cyclohexanedimethanol

Similarity: 0.72

Chemical Structure| 65376-05-8

[ 65376-05-8 ]

(1R,2R)-Cyclohexane-1,2-diyldimethanol

Similarity: 0.72

Chemical Structure| 3205-34-3

[ 3205-34-3 ]

(1S,2S)-Cyclohexane-1,2-diyldimethanol

Similarity: 0.72

Chemical Structure| 7540-51-4

[ 7540-51-4 ]

(S)-3,7-Dimethyloct-6-en-1-ol

Similarity: 0.71

Chemical Structure| 25125-21-7

[ 25125-21-7 ]

1-Hydroxymethyl-3-cyclopentene

Similarity: 0.71