Home Cart 0 Sign in  

[ CAS No. 15430-52-1 ]

{[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+
Chemical Structure| 15430-52-1
Chemical Structure| 15430-52-1
Structure of 15430-52-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Quality Control of [ 15430-52-1 ]

Related Doc. of [ 15430-52-1 ]

Alternatived Products of [ 15430-52-1 ]

Product Details of [ 15430-52-1 ]

CAS No. :15430-52-1 MDL No. :MFCD00012907
Formula : C3H6ClN Boiling Point : -
Linear Structure Formula :- InChI Key :IKXNIQJDNKPPCH-UHFFFAOYSA-N
M.W :91.54 Pubchem ID :11205720
Synonyms :

Calculated chemistry of [ 15430-52-1 ]

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 24.37
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) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.37
Log Po/w (WLOGP) : 0.46
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : -0.37
Consensus Log Po/w : 0.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.64
Solubility : 20.9 mg/ml ; 0.229 mol/l
Class : Very soluble
Log S (Ali) : -0.48
Solubility : 30.2 mg/ml ; 0.33 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.18
Solubility : 140.0 mg/ml ; 1.52 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 15430-52-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P301+P310-P305+P351+P338 UN#:2811
Hazard Statements:H301-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 15430-52-1 ]

* 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 [ 15430-52-1 ]
  • Downstream synthetic route of [ 15430-52-1 ]

[ 15430-52-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 590-28-3 ]
  • [ 15430-52-1 ]
  • [ 5221-62-5 ]
Reference: [1] Archiv der Pharmazie und Berichte der Deutschen Pharmazeutischen Gesellschaft, 1966, vol. 299, # 2, p. 107 - 112
  • 2
  • [ 24424-99-5 ]
  • [ 15430-52-1 ]
  • [ 92136-39-5 ]
YieldReaction ConditionsOperation in experiment
96% With triethylamine In dichloromethane for 2 h; Cooling with ice Propargylamine hydrochloride (3.6 g, 39 mmol) and triethylamine (11.5 mL, 83 mmol, 2.13 equiv) were dissolved in CH2Cl2 (100 mL) and this solution was cooled on ice. Then, a solution of Boc2O (8.5 g, 40 mmol), (1.03 equiv) in CH2Cl2 (50 mL) was added dropwise and the obtained reaction mixture was stirred for 2 h. After removing the solvent under reduced pressure, the residue was redissolved in EtOAc (150 mL) and this solution was washed with 1 N KHSO4 (3 x 75 mL) and brine (150 mL). The EtOAc solution was dried (Na2SO4) and concentrated in vacuo to give 8 as pink crystals in 96percent yield (5.8 g). Rf 0.70 (CH2Cl2/MeOH 95:5); 1H NMR (300 MHz, CDCl3, 25 °C): d 4.71 (broad s, 1H; urethane NH), 3.93(m, 2H; CH2), 2.22 (s, 1H; ^CH), 1.46 (s, 9H; C(CH3)3); 13C NMR(75.5 MHz, CDCl3, 25 °C): d 155.3, 80.0, 69.3, 30.4, 28.3, 27.4.
Reference: [1] European Journal of Medicinal Chemistry, 2014, vol. 88, p. 55 - 65
[2] Organic Letters, 2014, vol. 16, # 12, p. 3196 - 3199
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 15430-52-1 ]

Alkynyls

Chemical Structure| 88211-50-1

[ 88211-50-1 ]

But-3-yn-1-amine hydrochloride

Similarity: 0.62

Chemical Structure| 173987-24-1

[ 173987-24-1 ]

Pent-4-yn-1-amine hydrochloride

Similarity: 0.53

Chemical Structure| 7341-96-0

[ 7341-96-0 ]

Propiolamide

Similarity: 0.50

Aliphatic Chain Hydrocarbons

Chemical Structure| 88211-50-1

[ 88211-50-1 ]

But-3-yn-1-amine hydrochloride

Similarity: 0.62

Chemical Structure| 624-60-2

[ 624-60-2 ]

N-Methylethanamine hydrochloride

Similarity: 0.55

Chemical Structure| 15572-56-2

[ 15572-56-2 ]

Propan-2-amine hydrochloride

Similarity: 0.55

Chemical Structure| 173987-24-1

[ 173987-24-1 ]

Pent-4-yn-1-amine hydrochloride

Similarity: 0.53

Chemical Structure| 870-24-6

[ 870-24-6 ]

2-Chloroethanamine hydrochloride

Similarity: 0.50

Amines

Chemical Structure| 88211-50-1

[ 88211-50-1 ]

But-3-yn-1-amine hydrochloride

Similarity: 0.62

Chemical Structure| 624-60-2

[ 624-60-2 ]

N-Methylethanamine hydrochloride

Similarity: 0.55

Chemical Structure| 15572-56-2

[ 15572-56-2 ]

Propan-2-amine hydrochloride

Similarity: 0.55

Chemical Structure| 173987-24-1

[ 173987-24-1 ]

Pent-4-yn-1-amine hydrochloride

Similarity: 0.53

Chemical Structure| 870-24-6

[ 870-24-6 ]

2-Chloroethanamine hydrochloride

Similarity: 0.50