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[ CAS No. 3014-80-0 ] {[proInfo.proName]}

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Chemical Structure| 3014-80-0
Chemical Structure| 3014-80-0
Structure of 3014-80-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3014-80-0 ]

CAS No. :3014-80-0 MDL No. :MFCD00039085
Formula : C5H13ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :XFCNYSGKNAWXFL-WCCKRBBISA-N
M.W : 152.62 Pubchem ID :13689583
Synonyms :
Chemical Name :H-Val-NH2.HCl

Calculated chemistry of [ 3014-80-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.73
TPSA : 69.11 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) : -6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.4
Log Po/w (WLOGP) : 0.26
Log Po/w (MLOGP) : -0.01
Log Po/w (SILICOS-IT) : -0.78
Consensus Log Po/w : -0.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.91
Solubility : 18.9 mg/ml ; 0.124 mol/l
Class : Very soluble
Log S (Ali) : -1.42
Solubility : 5.83 mg/ml ; 0.0382 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.07
Solubility : 180.0 mg/ml ; 1.18 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 3014-80-0 ]

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 [ 3014-80-0 ]

* 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 [ 3014-80-0 ]
  • Downstream synthetic route of [ 3014-80-0 ]

[ 3014-80-0 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 24424-99-5 ]
  • [ 3014-80-0 ]
  • [ 35150-08-4 ]
Reference: [1] Journal of Organic Chemistry, 1985, vol. 50, # 15, p. 2787 - 2788
[2] Tetrahedron, 1995, vol. 51, # 16, p. 4867 - 4890
  • 2
  • [ 72-18-4 ]
  • [ 7732-18-5 ]
  • [ 75-24-1 ]
  • [ 3014-80-0 ]
YieldReaction ConditionsOperation in experiment
49% With hydrogenchloride; sodium hydroxide; ammonia In hexane; dichloromethane EXAMPLE 9
Preparation of (S)-2-amino-3-methylbutanamide hydrochloride
Anhydrous ammonia was bubbled through 150 mL of methylene chloride cooled to 0° C. (ice-bath) until the solution was saturated.
To this mixture cooled to 5° C. and under N2 was added dropwise trimethylaluminum (136.2 mL of a 2M solution in hexane, 272.4 mmol) available from Aldrich Chemical Co., (Milwaukee, Wis.).
The resultant cloudly solution was allowed to warm to room temperature and stirred for 22 h. L-Valine (10.6 g, 90.79 mmol) was added portionwise and stirred for 18 h at room temperature.
To this mixture, cooled to 0° C. (ice-water bath), was then added dropwise 190 mL of 6 N HCl until the pH was 2.
The resultant mixture allowed to warm and stirred for 2 hours and then made basic (pH=11-12) with 50percent aqueous NaOH.
To the basic solution was added 100 mL of methylene chloride and 100 mL of H2 O.
The organic layer was separated, dried over magnesium sulfate and evaporated under reduced pressure to dryness.
The resultant residue was dissolved in 100 mL of methylene chloride and acidified with HCl gas.
The solid that formed was filtered and dried under reduced pressure to give 6.8 g (49percent) of the title compound, mp 258°-260° C. IR (Nujol, cm-1), C=O (1686), N--H (3387, 3241).
1 H NMR and 13 C NMR (CDCl3) consistent with title product.
Analysis calculated for C5 H13 ClN2 O: C, 39.35; H, 8.59; N, 18.35; Cl, 23.23; Found: C, 39.82; H, 8.52; N, 18.40; Cl, 23.13. MS: m/e 117 (M+ -Cl).
Reference: [1] Patent: US5643855, 1997, A,
  • 3
  • [ 155385-84-5 ]
  • [ 3014-80-0 ]
Reference: [1] European Journal of Organic Chemistry, 2007, # 4, p. 662 - 668
  • 4
  • [ 6306-52-1 ]
  • [ 3014-80-0 ]
Reference: [1] Journal fur Praktische Chemie - Chemiker - Zeitung, 1996, vol. 338, # 3, p. 251 - 256
  • 5
  • [ 35150-08-4 ]
  • [ 3014-80-0 ]
Reference: [1] Journal of Organic Chemistry, 2014, vol. 79, # 9, p. 3895 - 3907
  • 6
  • [ 13734-41-3 ]
  • [ 3014-80-0 ]
Reference: [1] Journal of Organic Chemistry, 2014, vol. 79, # 9, p. 3895 - 3907
  • 7
  • [ 98807-40-0 ]
  • [ 3014-80-0 ]
Reference: [1] Journal of Organic Chemistry, 2014, vol. 79, # 9, p. 3895 - 3907
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