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[ CAS No. 3913-67-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3913-67-5
Chemical Structure| 3913-67-5
Structure of 3913-67-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3913-67-5 ]

CAS No. :3913-67-5 MDL No. :MFCD00037241
Formula : C4H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :GDFAOVXKHJXLEI-VKHMYHEASA-N
M.W : 103.12 Pubchem ID :5288725
Synonyms :
H-N-Me-Ala-OH

Calculated chemistry of [ 3913-67-5 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 25.92
TPSA : 49.33 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) : -8.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : -2.49
Log Po/w (WLOGP) : -0.32
Log Po/w (MLOGP) : -2.61
Log Po/w (SILICOS-IT) : -0.67
Consensus Log Po/w : -0.99

Druglikeness

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

Water Solubility

Log S (ESOL) : 1.22
Solubility : 1720.0 mg/ml ; 16.6 mol/l
Class : Highly soluble
Log S (Ali) : 2.0
Solubility : 10200.0 mg/ml ; 99.3 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.06
Solubility : 90.9 mg/ml ; 0.881 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 3913-67-5 ]

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 [ 3913-67-5 ]

* 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 [ 3913-67-5 ]
  • Downstream synthetic route of [ 3913-67-5 ]

[ 3913-67-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1187486-25-4 ]
  • [ 3913-67-5 ]
  • [ 640-68-6 ]
  • [ 2812-28-4 ]
  • [ 56564-52-4 ]
Reference: [1] Journal of Natural Products, 2009, vol. 72, # 9, p. 1573 - 1578
  • 2
  • [ 1187486-24-3 ]
  • [ 56-41-7 ]
  • [ 3913-67-5 ]
  • [ 2480-23-1 ]
  • [ 2812-28-4 ]
  • [ 56564-52-4 ]
Reference: [1] Journal of Natural Products, 2009, vol. 72, # 9, p. 1573 - 1578
  • 3
  • [ 3913-67-5 ]
  • [ 24424-99-5 ]
  • [ 16948-16-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 10, p. 2060 - 2068
  • 4
  • [ 3913-67-5 ]
  • [ 530-62-1 ]
  • [ 58311-53-8 ]
YieldReaction ConditionsOperation in experiment
45% With N-ethyl-N,N-diisopropylamine In dichloromethane To 50.2 mg of N-methyl-L-alanine suspended in 60 ml of CH2Cl2 was added 0.186 ml of DIPEA. After the solid mass had been broken up into a fine suspension by sonication, 82.6 mg of 1,1'-carbonyldiimidazole was added in 5 portions over 4 hours. The reaction was stirred over night, then filtered through a short silica column with dichloromethane. The filtrate was evaporated and crystallized with ether/hexane to afford 28 mg (45percent Yield) of product. 1H NMR (DMSO) 4.40 (1H, dd, J=7.0, 14.1 Hz, CH), 2.84 (3H, s, N-CH3), 1.38 (3H, d, J=7.1 Hz); 13C NMR 194.83, 184.18, 56.70, 27.97, 14.09; MS M-168.8 (M+K-1), 153.8 (M+Na-1). Compound Id can be prepared in a similar manor from N-methyl-D-alanine. Compound Ic can also be prepared by the reaction of phosgene on N-methyl-L-alanine.
Reference: [1] Patent: US2006/167245, 2006, A1, . Location in patent: Page/Page column 8
  • 5
  • [ 75-44-5 ]
  • [ 3913-67-5 ]
  • [ 58311-53-8 ]
Reference: [1] Patent: US2006/167245, 2006, A1, . Location in patent: Page/Page column 8
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