Home Cart 0 Sign in  
X

[ CAS No. 5071-96-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 5071-96-5
Chemical Structure| 5071-96-5
Chemical Structure| 5071-96-5
Structure of 5071-96-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 5071-96-5 ]

Related Doc. of [ 5071-96-5 ]

Alternatived Products of [ 5071-96-5 ]

Product Details of [ 5071-96-5 ]

CAS No. :5071-96-5 MDL No. :MFCD00008115
Formula : C8H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :GRRIMVWABNHKBX-UHFFFAOYSA-N
M.W : 137.18 Pubchem ID :21156
Synonyms :

Calculated chemistry of [ 5071-96-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.61
TPSA : 35.25 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) : -9.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : -3.86
Log Po/w (WLOGP) : 1.0
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 1.43
Consensus Log Po/w : 0.29

Druglikeness

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

Water Solubility

Log S (ESOL) : 1.43
Solubility : 3690.0 mg/ml ; 26.9 mol/l
Class : Highly soluble
Log S (Ali) : 3.71
Solubility : 710000.0 mg/ml ; 5180.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.54
Solubility : 0.396 mg/ml ; 0.00288 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 5071-96-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P305+P351+P338 UN#:2735
Hazard Statements:H302-H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5071-96-5 ]

* 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 [ 5071-96-5 ]
  • Downstream synthetic route of [ 5071-96-5 ]

[ 5071-96-5 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 38489-80-4 ]
  • [ 5071-96-5 ]
Reference: [1] Journal of the Chemical Society, 1932, p. 696,703
[2] Science China Chemistry, 2012, vol. 55, # 3, p. 435 - 442
[3] Synthetic Communications, 2013, vol. 43, # 16, p. 2127 - 2133
[4] European Journal of Medicinal Chemistry, 2017, vol. 135, p. 24 - 33
  • 2
  • [ 1527-89-5 ]
  • [ 5071-96-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 47, p. 14653 - 14657[2] Angew. Chem., 2016, vol. 128, # 47, p. 14873 - 14877,5
[3] Small, 2018, vol. 14, # 37,
[4] Tetrahedron, 2002, vol. 58, # 11, p. 2211 - 2213
[5] Tetrahedron, 1991, vol. 47, # 40, p. 8587 - 8600
[6] Journal of the American Chemical Society, 1927, vol. 49, p. 2908
[7] Journal of the American Chemical Society, 2017, vol. 139, # 38, p. 13554 - 13561
[8] Chemical Science, 2018, vol. 9, # 45, p. 8553 - 8560
  • 3
  • [ 153903-22-1 ]
  • [ 5071-96-5 ]
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 36, p. 7013 - 7016
  • 4
  • [ 591-31-1 ]
  • [ 5071-96-5 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1954, p. 615,617
[2] Journal of the Chemical Society, 1932, p. 696,703
[3] Synthetic Communications, 2013, vol. 43, # 16, p. 2127 - 2133
[4] Organic and Biomolecular Chemistry, 2016, vol. 14, # 39, p. 9306 - 9311
[5] European Journal of Medicinal Chemistry, 2017, vol. 135, p. 24 - 33
  • 5
  • [ 174688-81-4 ]
  • [ 5071-96-5 ]
Reference: [1] Journal of the American Chemical Society, 1927, vol. 49, p. 2908
  • 6
  • [ 123767-44-2 ]
  • [ 5071-96-5 ]
Reference: [1] New Journal of Chemistry, 2018, vol. 42, # 23, p. 18881 - 18888
  • 7
  • [ 5813-86-5 ]
  • [ 5071-96-5 ]
Reference: [1] Journal of the American Chemical Society, 1955, vol. 77, p. 109,112[2] Org. Synth. Coll., 1963, vol. Vol. IV, p. 780,782
[3] Chemical Communications, 2014, vol. 50, # 66, p. 9349 - 9352
  • 8
  • [ 6971-51-3 ]
  • [ 5071-96-5 ]
Reference: [1] ChemCatChem, 2018, vol. 10, # 9, p. 1993 - 1997
  • 9
  • [ 17333-78-7 ]
  • [ 5071-96-5 ]
Reference: [1] Journal of the American Chemical Society, 1927, vol. 49, p. 2908
  • 10
  • [ 61511-54-4 ]
  • [ 5071-96-5 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 66, p. 9349 - 9352
  • 11
  • [ 75272-77-4 ]
  • [ 5071-96-5 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2013, vol. 61, # 1, p. 137 - 142
  • 12
  • [ 100-84-5 ]
  • [ 5071-96-5 ]
Reference: [1] Patent: CN105218382, 2016, A,
  • 13
  • [ 874-98-6 ]
  • [ 5071-96-5 ]
Reference: [1] Patent: CN105218382, 2016, A,
  • 14
  • [ 540-69-2 ]
  • [ 591-31-1 ]
  • [ 5071-96-5 ]
Reference: [1] Journal of the American Chemical Society, 1956, vol. 78, p. 1952
  • 15
  • [ 100-46-9 ]
  • [ 5071-96-5 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 16, p. 3804 - 3809
  • 16
  • [ 5071-96-5 ]
  • [ 620-24-6 ]
  • [ 6971-51-3 ]
Reference: [1] Synlett, 2012, vol. 23, # 5, p. 706 - 710
  • 17
  • [ 5071-96-5 ]
  • [ 10269-01-9 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 16, p. 3804 - 3809
  • 18
  • [ 5071-96-5 ]
  • [ 73604-31-6 ]
Reference: [1] Molecules, 2013, vol. 18, # 6, p. 6990 - 7003
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 5071-96-5 ]

Aryls

Chemical Structure| 34967-24-3

[ 34967-24-3 ]

3,5-Dimethoxybenzyl amine

Similarity: 0.95

Chemical Structure| 6850-60-8

[ 6850-60-8 ]

(4-Ethoxyphenyl)methanamine

Similarity: 0.95

Chemical Structure| 6850-57-3

[ 6850-57-3 ]

(2-Methoxyphenyl)methanamine

Similarity: 0.95

Chemical Structure| 702-24-9

[ 702-24-9 ]

4-Methoxy-N-methylbenzylamine

Similarity: 0.93

Chemical Structure| 6298-96-0

[ 6298-96-0 ]

1-(4-Methoxyphenyl)ethylamine

Similarity: 0.93

Ethers

Chemical Structure| 34967-24-3

[ 34967-24-3 ]

3,5-Dimethoxybenzyl amine

Similarity: 0.95

Chemical Structure| 6850-60-8

[ 6850-60-8 ]

(4-Ethoxyphenyl)methanamine

Similarity: 0.95

Chemical Structure| 6850-57-3

[ 6850-57-3 ]

(2-Methoxyphenyl)methanamine

Similarity: 0.95

Chemical Structure| 702-24-9

[ 702-24-9 ]

4-Methoxy-N-methylbenzylamine

Similarity: 0.93

Chemical Structure| 6298-96-0

[ 6298-96-0 ]

1-(4-Methoxyphenyl)ethylamine

Similarity: 0.93

Amines

Chemical Structure| 34967-24-3

[ 34967-24-3 ]

3,5-Dimethoxybenzyl amine

Similarity: 0.95

Chemical Structure| 6850-60-8

[ 6850-60-8 ]

(4-Ethoxyphenyl)methanamine

Similarity: 0.95

Chemical Structure| 6850-57-3

[ 6850-57-3 ]

(2-Methoxyphenyl)methanamine

Similarity: 0.95

Chemical Structure| 702-24-9

[ 702-24-9 ]

4-Methoxy-N-methylbenzylamine

Similarity: 0.93

Chemical Structure| 6298-96-0

[ 6298-96-0 ]

1-(4-Methoxyphenyl)ethylamine

Similarity: 0.93