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[ CAS No. 19777-66-3 ] {[proInfo.proName]}

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Chemical Structure| 19777-66-3
Chemical Structure| 19777-66-3
Structure of 19777-66-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 19777-66-3 ]

CAS No. :19777-66-3 MDL No. :MFCD00050706
Formula : C3H12Cl2N2 Boiling Point : No data available
Linear Structure Formula :C3H6(NH2)2·2HCl InChI Key :AEIAMRMQKCPGJR-QTNFYWBSSA-N
M.W : 147.05 Pubchem ID :12217445
Synonyms :

Calculated chemistry of [ 19777-66-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 35.88
TPSA : 52.04 ?2

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 : Yes
Log Kp (skin permeation) : -6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.38
Log Po/w (WLOGP) : 0.9
Log Po/w (MLOGP) : 0.23
Log Po/w (SILICOS-IT) : -1.02
Consensus Log Po/w : 0.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.93
Solubility : 17.5 mg/ml ; 0.119 mol/l
Class : Very soluble
Log S (Ali) : -1.04
Solubility : 13.5 mg/ml ; 0.0915 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.13
Solubility : 199.0 mg/ml ; 1.35 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.05

Safety of [ 19777-66-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 19777-66-3 ]

* 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 [ 19777-66-3 ]

[ 19777-66-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 24424-99-5 ]
  • [ 19777-66-3 ]
  • [ 121103-15-9 ]
YieldReaction ConditionsOperation in experiment
42% With sodium hydroxide In methanol; water at 20℃; for 20 h; Inert atmosphere; Cooling with ice To a solution of (S)-1,2-diaminopropane dihydrochloride (16 g, 109 mmol) in MeOH (64 mL) and water (16 mL) was added di-tert-butyl dicarbonate (28.5 g, 131 mmol) in MeOH (16 mL).
The resulting solution was cooled in an ice bath, and 4N NaOH (35 mL, 140 mL) was added dropwise over 2 h.
The mixture was allowed to warm to rt and stirred for a total of 20 h.
The reaction was filtered, and the filtrate concentrated to remove MeOH. 200 mL EtOAc, 200 mL water, and 16 mL 1M HCl were added sequentially.
The layers were separated and the aqueous layer washed with EtOAc (200 mL).
The combined organic extracts were washed with 0.04M HCl (208 mL).
The organic phase was separated and discarded.
The aqueous phases were combined, adjusted to pH=14 with 10N NaOH (20 mL), and extracted with DCM (400 mL*2).
The combined organic extracts were dried (Na2SO4), filtered, and concentrated to afford the desired product as a clear oil (8.0 g, 42percent). MS (ESI): mass calcd. for C8H18N2O2, 174.1; m/z found, 175.2 [M+H]+. 1H NMR (500 MHz, CDCl3) δ 5.01 (br s, 1H), 3.24-3.09 (m, 1H), 3.09-2.95 (m, 1H), 2.92-2.84 (m, 1H), 1.45 (s, 9H), 1.35-1.19 (m, 2H), 1.07 (d, J=6.4 Hz, 3H).
Reference： [1] Patent: US2014/275096, 2014, A1, . Location in patent: Paragraph 0126; 0147
[2] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 2, p. 257 - 261
[3] European Journal of Pharmacology, 2015, vol. 765, p. 551 - 559
  • 2
  • [ 34619-03-9 ]
  • [ 19777-66-3 ]
  • [ 121103-15-9 ]
Reference： [1] Patent: WO2007/106852, 2007, A2, . Location in patent: Page/Page column 102
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