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[ CAS No. 1963-21-9 ] {[proInfo.proName]}

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Chemical Structure| 1963-21-9
Chemical Structure| 1963-21-9
Structure of 1963-21-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1963-21-9 ]

CAS No. :1963-21-9 MDL No. :MFCD00066046
Formula : C7H14N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :STKYPAFSDFAEPH-LURJTMIESA-N
M.W : 174.20 Pubchem ID :2724807
Synonyms :
H-Gly-Val-OH

Calculated chemistry of [ 1963-21-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 43.24
TPSA : 92.42 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) : -9.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.67
Log Po/w (XLOGP3) : -2.69
Log Po/w (WLOGP) : -0.83
Log Po/w (MLOGP) : -0.64
Log Po/w (SILICOS-IT) : -0.79
Consensus Log Po/w : -0.86

Druglikeness

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

Water Solubility

Log S (ESOL) : 1.1
Solubility : 2220.0 mg/ml ; 12.7 mol/l
Class : Highly soluble
Log S (Ali) : 1.3
Solubility : 3470.0 mg/ml ; 19.9 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.17
Solubility : 118.0 mg/ml ; 0.679 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 1963-21-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1963-21-9 ]

* 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 [ 1963-21-9 ]
  • Downstream synthetic route of [ 1963-21-9 ]

[ 1963-21-9 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 28334-73-8 ]
  • [ 1963-21-9 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 116, p. 95854 - 95856
  • 2
  • [ 4090-17-9 ]
  • [ 1963-21-9 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1908, vol. 363, p. 158,159[2] Chemische Berichte, 1908, vol. 41, p. 890,2892, 2898
  • 3
  • [ 23937-14-6 ]
  • [ 1963-21-9 ]
Reference: [1] Journal of the Chemical Society [Section] C: Organic, 1969, p. 1911 - 1916
  • 4
  • [ 2185-00-4 ]
  • [ 72-18-4 ]
  • [ 1963-21-9 ]
Reference: [1] Journal of Organic Chemistry, 1972, vol. 37, p. 327 - 329
  • 5
  • [ 118864-66-7 ]
  • [ 1963-21-9 ]
Reference: [1] Chemische Berichte, 1958, vol. 91, p. 1068,1071
  • 6
  • [ 640-68-6 ]
  • [ 1963-21-9 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1908, vol. 363, p. 158,159[2] Chemische Berichte, 1908, vol. 41, p. 890,2892, 2898
  • 7
  • [ 21760-98-5 ]
  • [ 1138-80-3 ]
  • [ 1963-21-9 ]
Reference: [1] Chemische Berichte, 1975, vol. 108, p. 2680 - 2692
  • 8
  • [ 1963-21-9 ]
  • [ 24424-99-5 ]
  • [ 28334-73-8 ]
YieldReaction ConditionsOperation in experiment
95% With guanidine hydrochloride In ethanol at 35 - 40℃; for 0.6 h; General procedure: Amino acid or peptide (1 mmol) was added with stirring to a solution of guanidine hydrochloride (15 molpercent) and di-tert-butyl dicarbonate (2.5-3 mmol) in EtOH (1 mL), at 35-40°C. The reaction mixture was continued to stir until a clear solution was obtained. EtOH was evaporated under vacuum and the residue was successively washed with water (2 mL) and hexane or petroleum ether (2 mL) to afford almost pure N-Boc amino acids or N-Boc peptides. If necessary, the crude products could be recrystallized for further purification.
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 12, p. 1260 - 1264
  • 9
  • [ 1963-21-9 ]
  • [ 74651-77-7 ]
  • [ 28334-73-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 22, p. 3684 - 3692
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