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[ CAS No. 344-25-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 344-25-2
Chemical Structure| 344-25-2
Structure of 344-25-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 344-25-2 ]

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Product Details of [ 344-25-2 ]

CAS No. :344-25-2 MDL No. :MFCD00064317
Formula : C5H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ONIBWKKTOPOVIA-SCSAIBSYSA-N
M.W : 115.13 Pubchem ID :8988
Synonyms :
(+)-(R)-Proline;(R)-(+)-Proline;(R)-Proline;(R)-2-Carboxypyrrolidine

Calculated chemistry of [ 344-25-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 32.52
TPSA : 49.33 ?2

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) : -8.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.84
Log Po/w (XLOGP3) : -2.5
Log Po/w (WLOGP) : -0.56
Log Po/w (MLOGP) : -2.59
Log Po/w (SILICOS-IT) : 0.22
Consensus Log Po/w : -0.92

Druglikeness

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

Water Solubility

Log S (ESOL) : 1.09
Solubility : 1410.0 mg/ml ; 12.2 mol/l
Class : Highly soluble
Log S (Ali) : 2.01
Solubility : 11700.0 mg/ml ; 102.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.13
Solubility : 85.7 mg/ml ; 0.745 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 344-25-2 ]

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

Application In Synthesis of [ 344-25-2 ]

* 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 [ 344-25-2 ]
  • Downstream synthetic route of [ 344-25-2 ]

[ 344-25-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 75-87-6 ]
  • [ 344-25-2 ]
  • [ 1263774-42-0 ]
YieldReaction ConditionsOperation in experiment
0.23 g at 20℃; for 8 h; To a solution of D-proline (0.4 g, 3.48 mmol) in MeCN (8 ml) the trifluoroacetaldehyde (0.68 ml, 6.94 mmol) was added and the resulting mixture was stirred at RT for 8 hrs. Solvents were evaporated and the residue was triturated with diethyl ether. After solvent filtration and drying, 0.23 g of title compound (D48) was isolated. MS: (ES/+) m/z: 244.0 [MH+] C7H8CI3N02 requires 242.96 1 H NMR (400MHz ,CHCI3-d) δ (ppm): 4.15 (dd, J = 4.5, 8.6 Hz, 1 H), 3.52 - 3.36 (m, J = 7.0, 7.0, 10.5 Hz, 1 H), 3.22 - 3.07 (m, 1 H), 2.33 - 2.20 (m, 1 H), 2.19 - 2.08 (m, 1 H), 1 .96 (quind, J = 5.9, 12.1 Hz, 1 H), 1 .84 - 1 .69 (m, 1 H), 1 .61 (br. s., 1 H).
0.23 g at 20℃; for 8 h; Description 1: (7aR)-3-(trichloromethyl)tetrahydropyrrolo[1,2-c]oxazol-1(3H)-one (D1) [0259] [0260] To a solution of D-proline (0.4 g, 3.48 mmol) in MeCN (8 ml) the trifluoroacetaldehyde (0.68 ml, 6.94 mmol) was added and the resulting mixture was stirred at RT for 8 hrs. Solvents were evaporated and the residue was triturated with diethyl ether. After solvent filtration and drying, 0.23 g of title compound (D1) was isolated. [0261] MS: (ES/+) m/z: 244.0 [MH+] C7H8Cl3NO2 requires 242.96 [0262] 1H NMR (400 MHz, CHCl3-d) δ (ppm): 4.15 (dd, J=4.5, 8.6 Hz, 1H), 3.52-3.36 (m, J=7.0, 7.0, 10.5 Hz, 1H), 3.22-3.07 (m, 1H), 2.33-2.20 (m, 1H), 2.19-2.08 (m, 1H), 1.96 (quind, J=5.9, 12.1 Hz, 1H), 1.84-1.69 (m, 1H), 1.61 (br. s., 1H).
0.23 g at 20℃; for 8 h; To a solution of D-proline (0.4 g, 3.48 mmol) in MeCN (8 ml) the trifluoroacetaldehyde (0.68 ml, 6.94 mmol) was added and the resulting mixture was stirred at RT for 8 hrs. Solvents were evaporated and the residue was triturated with diethyl ether. After solvent filtration and drying, 0.23 g of title compound (D48) was isolated.MS: (ES/+) m/z: 244.0 [MH+] C7H8Cl3NO2 requires 242.961H NMR (400 MHz, CHCl3-d) δ (ppm): 4.15 (dd, J=4.5, 8.6 Hz, 1H), 3.52-3.36 (m, J=7.0, 7.0, 10.5 Hz, 1H), 3.22-3.07 (m, 1H), 2.33-2.20 (m, 1H), 2.19-2.08 (m, 1H), 1.96 (quind, J=5.9, 12.1 Hz, 1H), 1.84-1.69 (m, 1H), 1.61 (br. s., 1H).
Reference： [1] Patent: US2011/136778, 2011, A1, . Location in patent: Page/Page column 54
[2] Patent: WO2013/4290, 2013, A1, . Location in patent: Page/Page column 66
[3] Patent: US2014/243373, 2014, A1, . Location in patent: Paragraph 0259-0261
[4] Patent: US2015/87626, 2015, A1, . Location in patent: Paragraph 0504; 0505; 0506; 0507
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