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[ CAS No. 646-07-1 ] {[proInfo.proName]}

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Chemical Structure| 646-07-1
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Product Details of [ 646-07-1 ]

CAS No. :646-07-1 MDL No. :MFCD00002803
Formula : C6H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FGKJLKRYENPLQH-UHFFFAOYSA-N
M.W : 116.16 Pubchem ID :12587
Synonyms :
Isocaproic Acid

Calculated chemistry of [ 646-07-1 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.73
TPSA : 37.3 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) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 1.41
Log Po/w (WLOGP) : 1.51
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 0.76
Consensus Log Po/w : 1.3

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -1.25
Solubility : 6.52 mg/ml ; 0.0562 mol/l
Class : Very soluble
Log S (Ali) : -1.8
Solubility : 1.85 mg/ml ; 0.0159 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.83
Solubility : 17.1 mg/ml ; 0.147 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 646-07-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P280-P312 UN#:2810
Hazard Statements:H311-H315 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 646-07-1 ]

* 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 [ 646-07-1 ]
  • Downstream synthetic route of [ 646-07-1 ]

[ 646-07-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 646-07-1 ]
  • [ 28659-87-2 ]
Reference: [1] Org.Synth.Coll.Vol.III<1955>523,
[2] Chemische Berichte, 1903, vol. 36, p. 2988
[3] Journal of Medicinal Chemistry, 1990, vol. 33, # 1, p. 263 - 273
  • 2
  • [ 67-56-1 ]
  • [ 646-07-1 ]
  • [ 61837-46-5 ]
YieldReaction ConditionsOperation in experiment
66%
Stage #1: With thionyl chloride In tetrachloromethane at 25 - 65℃; for 0.5 h;
Stage #2: With N-Bromosuccinimide; hydrogen bromide In tetrachloromethane; water at 85℃;
Stage #3: at 0℃;
Preparation of 2-bromo-4-methyl-pentanoic acid methyl ester: A solution of 4-methyl-pentanoic acid (50 g, 0.43 mol) in carbon tetrachloride (200 mL) at 25° C. was treated with thionyl chloride (125 mL, 1.72 mol). The reaction was then heated to 65° C. and stirred for 30 min. After this time, the reaction was removed from the heat and was then treated with N-bromosuccinimide (100 g, 0.56 mol), carbon tetrachloride (200 mL) and a 48percent aqueous hydrogen bromide (40 drops). The reaction was then heated to 85° C. and stirred overnight. After this time, the reaction was cooled to 0° C. and carefully quenched with methanol (150 mL) until no further gas evolution was observed. The mixture was then filtered and washed with hexanes. The dark solution was concentrated in vacuo. The remaining liquid was then partitioned between water (300 mL) and hexanes (3.x.300 mL). The combined organics were washed with a saturated aqueous sodium bicarbonate solution, dried over anhydrous sodium sulfate, filtered, rinsed and concentrated in vacuo. The obtained residue was distilled in vacuo to afford 2-bromo-4-methyl-pentanoic acid methyl ester as colorless oil (60 g, 66percent); 1H NMR (300 MHz, CDCl3): δ 4.28 (t, 1H, J=7.5 Hz), 3.77 (s, 3H), 1.90 (t, 2H, J=7.5 Hz), 1.78-1.71 (m, 1H), 0.93 (dd, 6H, J1=14.1 Hz, J2=6.6 Hz). GC-MS: 209 [M]+, tR=5.50 min.
Reference: [1] European Journal of Organic Chemistry, 2011, # 7, p. 1300 - 1309
[2] Patent: US2011/21570, 2011, A1, . Location in patent: Page/Page column 15
[3] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1986, p. 1939 - 1946
[4] Tetrahedron, 1992, vol. 48, # 23, p. 4773 - 4792
[5] Chemistry - A European Journal, 2016, vol. 22, # 51, p. 18368 - 18372
  • 3
  • [ 646-07-1 ]
  • [ 61837-46-5 ]
Reference: [1] Patent: US2012/142705, 2012, A1,
  • 4
  • [ 646-07-1 ]
  • [ 112245-04-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 18, p. 5169 - 5180
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