Home Cart 0 Sign in  
X

[ CAS No. 2516-47-4 ] {[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 2516-47-4
Chemical Structure| 2516-47-4
Chemical Structure| 2516-47-4
Structure of 2516-47-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 2516-47-4 ]

Related Doc. of [ 2516-47-4 ]

Alternatived Products of [ 2516-47-4 ]

Product Details of [ 2516-47-4 ]

CAS No. :2516-47-4 MDL No. :MFCD00037147
Formula : C4H9N Boiling Point : -
Linear Structure Formula :CH2CH2CHCH2NH2 InChI Key :IGSKHXTUVXSOMB-UHFFFAOYSA-N
M.W : 71.12 Pubchem ID :75646
Synonyms :

Calculated chemistry of [ 2516-47-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 21.94
TPSA : 26.02 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) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 0.03
Log Po/w (WLOGP) : 0.29
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 0.72
Consensus Log Po/w : 0.55

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.23
Solubility : 41.5 mg/ml ; 0.584 mol/l
Class : Very soluble
Log S (Ali) : -0.13
Solubility : 52.9 mg/ml ; 0.743 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.38
Solubility : 29.4 mg/ml ; 0.414 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2516-47-4 ]

Signal Word:Danger Class:3,8
Precautionary Statements:P210-P280-P305+P351+P338-P310 UN#:2733
Hazard Statements:H225-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2516-47-4 ]

* 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 [ 2516-47-4 ]
  • Downstream synthetic route of [ 2516-47-4 ]

[ 2516-47-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 5500-21-0 ]
  • [ 2516-47-4 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1901, vol. 20, p. 251[2] Chem. Zentralbl., 1901, vol. 72, # I, p. 1356
[3] Recueil des Travaux Chimiques des Pays-Bas, 1902, vol. 21, p. 127[4] Chem. Zentralbl., 1902, vol. 73, # I, p. 913
[5] Justus Liebigs Annalen der Chemie, 1966, vol. 697, p. 100 - 110
[6] Organic Letters, 2013, vol. 15, # 17, p. 4394 - 4397
[7] Organic Letters, 2014, vol. 16, # 4, p. 1092 - 1095
  • 2
  • [ 186581-53-3 ]
  • [ 107-11-9 ]
  • [ 2516-47-4 ]
Reference: [1] Synthesis, 1990, # 3, p. 246 - 248
[2] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1987, vol. 36, # 12, p. 2678[3] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1987, # 12, p. 2878
  • 3
  • [ 186581-53-3 ]
  • [ 107-11-9 ]
  • [ 106434-96-2 ]
  • [ 126909-80-6 ]
  • [ 2516-47-4 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1989, vol. <1> 38, # 12, p. 2518 - 2521[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1989, # 12, p. 2752 - 2755
  • 4
  • [ 15687-07-7 ]
  • [ 17433-16-8 ]
  • [ 2516-47-4 ]
Reference: [1] Archiv der Pharmazie, 1992, vol. 325, # 8, p. 503 - 507
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 2516-47-4 ]

Aliphatic Chain Hydrocarbons

Chemical Structure| 62281-06-5

[ 62281-06-5 ]

2-Octyldodecan-1-amine

Similarity: 0.79

Chemical Structure| 129539-82-8

[ 129539-82-8 ]

(S)-2-Methylbutan-1-amine hydrochloride

Similarity: 0.79

Chemical Structure| 2506136-20-3

[ 2506136-20-3 ]

(R)-2-Methylbutan-1-amine hydrochloride

Similarity: 0.79

Chemical Structure| 617-79-8

[ 617-79-8 ]

2-Ethylbutan-1-amine

Similarity: 0.79

Chemical Structure| 26389-65-1

[ 26389-65-1 ]

N-(Cyclopropylmethyl)ethanamine

Similarity: 0.75

Amines

Chemical Structure| 7252-53-1

[ 7252-53-1 ]

Cyclopropylmethanamine hydrochloride

Similarity: 0.92

Chemical Structure| 98137-40-7

[ 98137-40-7 ]

(1-Methylcyclopropyl)methanamine

Similarity: 0.86

Chemical Structure| 725743-45-3

[ 725743-45-3 ]

(2,2-Dimethylcyclopropyl)methanamine

Similarity: 0.80

Chemical Structure| 1951441-25-0

[ 1951441-25-0 ]

(trans-2-methylcyclopropyl)methanamine hydrochloride

Similarity: 0.80

Chemical Structure| 89123-14-8

[ 89123-14-8 ]

2-Methylcyclopropanamine hydrochloride

Similarity: 0.80