Home Cart 0 Sign in  

[ CAS No. 14019-62-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 14019-62-6
Chemical Structure| 14019-62-6
Structure of 14019-62-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 14019-62-6 ]

Related Doc. of [ 14019-62-6 ]

Alternatived Products of [ 14019-62-6 ]

Product Details of [ 14019-62-6 ]

CAS No. :14019-62-6 MDL No. :MFCD00151826
Formula : C5H12ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UBKCIXXGQRZHRO-UHFFFAOYSA-N
M.W : 153.61 Pubchem ID :23033482
Synonyms :

Calculated chemistry of [ 14019-62-6 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.11
TPSA : 52.32 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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.81
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : 0.39
Log Po/w (SILICOS-IT) : -0.22
Consensus Log Po/w : 0.34

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.1
Solubility : 12.1 mg/ml ; 0.0786 mol/l
Class : Very soluble
Log S (Ali) : -1.49
Solubility : 4.97 mg/ml ; 0.0323 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.39
Solubility : 63.3 mg/ml ; 0.412 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.07

Safety of [ 14019-62-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 14019-62-6 ]

* 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 [ 14019-62-6 ]
  • Downstream synthetic route of [ 14019-62-6 ]

[ 14019-62-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 67-63-0 ]
  • [ 56-40-6 ]
  • [ 14019-62-6 ]
YieldReaction ConditionsOperation in experiment
86% at 0℃; Reflux Glycine (lg, 13.3 mmol) was dissolved in isopropanol (10 mL) at 0°C. SOCl2 (1.93 mL, 26.6 mmol) was added dropwise. The mixture was stirred at reflux overnight. After cooling, the solvent was evaporated under reduced pressure and hexane was added at 0°C. The suspension was filtered to afford the product (1.76 g, 86percent) as a white solid. NMR (300 MHz, MeOD) δ 5.13 (hept, J = 6.3 Hz, 1H, (CH3)2CHO), 3.81 (s, 2H, CH2), 1.32 (s, 3H, (CH3 2CHO . 1.30 (s, 3H, iCH3}2CHO). 13C NMR (75 MHz, MeOD) δ 168.0 (C), 71.7 ((CH3)2CHO), 41.2 (CH2), 21.9 ((CH3 2CHO . HRMS [M+H]+ C5H12NO2: Calcd. 1 18.0858 found 1 18.0863.
Reference: [1] RSC Advances, 2017, vol. 7, # 17, p. 10158 - 10174
[2] ACS Medicinal Chemistry Letters, 2016, vol. 7, # 12, p. 1197 - 1201
[3] Patent: WO2015/1024, 2015, A1, . Location in patent: Page/Page column 93
[4] European Journal of Organic Chemistry, 2001, # 10, p. 1971 - 1982
[5] ChemSusChem, 2011, vol. 4, # 5, p. 604 - 608
[6] Patent: CN103242187, 2016, B, . Location in patent: Paragraph 0046
[7] Food Chemistry, 2018, vol. 268, p. 220 - 232
  • 2
  • [ 105-48-6 ]
  • [ 14019-62-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 11, p. 2145 - 2152
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 14019-62-6 ]

Amino Acid Derivatives

Chemical Structure| 27532-96-3

[ 27532-96-3 ]

H-Gly-OtBu.HCl

Similarity: 0.93

Chemical Structure| 38024-18-9

[ 38024-18-9 ]

H-Gly-OtBu.AcOH

Similarity: 0.89

Chemical Structure| 6456-74-2

[ 6456-74-2 ]

tert-Butyl 2-aminoacetate

Similarity: 0.89

Chemical Structure| 27532-96-3

[ 27532-96-3 ]

H-Gly-OtBu.HCl

Similarity: 0.93

Chemical Structure| 38024-18-9

[ 38024-18-9 ]

H-Gly-OtBu.AcOH

Similarity: 0.89