Home Cart 0 Sign in  

[ CAS No. 587-03-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 587-03-1
Chemical Structure| 587-03-1
Structure of 587-03-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 587-03-1 ]

Related Doc. of [ 587-03-1 ]

Alternatived Products of [ 587-03-1 ]

Product Details of [ 587-03-1 ]

CAS No. :587-03-1 MDL No. :MFCD00004646
Formula : C8H10O Boiling Point : -
Linear Structure Formula :- InChI Key :JJCKHVUTVOPLBV-UHFFFAOYSA-N
M.W : 122.16 Pubchem ID :11476
Synonyms :

Calculated chemistry of [ 587-03-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.54
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : 1.87
Log Po/w (SILICOS-IT) : 2.16
Consensus Log Po/w : 1.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.03
Solubility : 1.13 mg/ml ; 0.00927 mol/l
Class : Soluble
Log S (Ali) : -1.64
Solubility : 2.82 mg/ml ; 0.0231 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.331 mg/ml ; 0.00271 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 587-03-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 587-03-1 ]

* 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 [ 587-03-1 ]

[ 587-03-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 587-03-1 ]
  • [ 1711-06-4 ]
Reference: [1] Tetrahedron Letters, 2017, vol. 58, # 26, p. 2533 - 2536
  • 2
  • [ 587-03-1 ]
  • [ 134-62-3 ]
Reference: [1] European Journal of Organic Chemistry, 2018, vol. 2018, # 32, p. 4436 - 4445
  • 3
  • [ 99-36-5 ]
  • [ 587-03-1 ]
  • [ 22717-57-3 ]
  • [ 4670-56-8 ]
Reference: [1] Organic and Biomolecular Chemistry, 2008, vol. 6, # 7, p. 1251 - 1259
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 587-03-1 ]

Aryls

Chemical Structure| 4464-18-0

[ 4464-18-0 ]

Benzene-1,3,5-triyltrimethanol

Similarity: 1.00

Chemical Structure| 626-18-6

[ 626-18-6 ]

1,3-Benzenedimethanol

Similarity: 1.00

Chemical Structure| 27129-87-9

[ 27129-87-9 ]

(3,5-Dimethylphenyl)methanol

Similarity: 1.00

Chemical Structure| 100-51-6

[ 100-51-6 ]

Phenylmethanol

Similarity: 1.00

Chemical Structure| 27711-63-3

[ 27711-63-3 ]

(5-Methyl-1,3-phenylene)dimethanol

Similarity: 1.00

Alcohols

Chemical Structure| 4464-18-0

[ 4464-18-0 ]

Benzene-1,3,5-triyltrimethanol

Similarity: 1.00

Chemical Structure| 626-18-6

[ 626-18-6 ]

1,3-Benzenedimethanol

Similarity: 1.00

Chemical Structure| 27129-87-9

[ 27129-87-9 ]

(3,5-Dimethylphenyl)methanol

Similarity: 1.00

Chemical Structure| 100-51-6

[ 100-51-6 ]

Phenylmethanol

Similarity: 1.00

Chemical Structure| 27711-63-3

[ 27711-63-3 ]

(5-Methyl-1,3-phenylene)dimethanol

Similarity: 1.00