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[ CAS No. 1926-80-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1926-80-3
Chemical Structure| 1926-80-3
Structure of 1926-80-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1926-80-3 ]

Related Doc. of [ 1926-80-3 ]

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Product Citations

Product Details of [ 1926-80-3 ]

CAS No. :1926-80-3 MDL No. :MFCD00035455
Formula : C7H16ClNO2 Boiling Point : -
Linear Structure Formula :ClH3N(CH2)5CO2CH3 InChI Key :YSLDOTFAFZJPOC-UHFFFAOYSA-N
M.W : 181.66 Pubchem ID :11499324
Synonyms :

Calculated chemistry of [ 1926-80-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.72
TPSA : 52.32 ?2

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) : -7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.46
Log Po/w (WLOGP) : 1.48
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 0.74
Consensus Log Po/w : 0.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.86
Solubility : 25.1 mg/ml ; 0.138 mol/l
Class : Very soluble
Log S (Ali) : -1.13
Solubility : 13.6 mg/ml ; 0.0746 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.6
Solubility : 4.57 mg/ml ; 0.0252 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 1926-80-3 ]

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

Application In Synthesis of [ 1926-80-3 ]

* 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.

  • Downstream synthetic route of [ 1926-80-3 ]

[ 1926-80-3 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 120550-35-8 ]
  • [ 1926-80-3 ]
  • methyl 6-(+)-biotinylamidohexanoate [ No CAS ]
  • 2
  • [ 1926-80-3 ]
  • [ 72040-64-3 ]
  • 3
  • [ 1926-80-3 ]
  • [ 42899-76-3 ]
  • [ 412270-58-7 ]
YieldReaction ConditionsOperation in experiment
76% With triethylamine; In water; acetonitrile; Example 236 6-(Pyridine-3-sulfonylamino)hexanoic acid methyl ester (93c) Pyridine-3-sulfonyl chloride hydrochloride (92c) (1.8 g, 5.0 mmol) was added to a solution of methyl 6-aminohexanoate hydrochloride (91) (1.82 g, 10 mmol) and triethylamine (3.03 g, 30 mmol) in acetonitrile (30 ml). The mixture was stirred for 1 hour at ambient temperature, filtered and solvents were removed under reduced pressure. The oily product was dissolved in water (15 ml) and extracted with ethyl ether (50 ml). The extract was dried (Na2SO4) and the solvents were removed under reduced pressure. The title compound (1.09 g, 76percent) was obtained as oil and was used for the next step without an additional purification. 1H NMR deltaH (90 MHz, DMSO-d6) delta: 0.80-1.51 (6H, m, CH2); 1.83 (2H, t, J=6.5 Hz, CH2); 2.76 (2H, t, J=6.5 Hz, CH2N); 3.58 (3H, s, CH3); 7.54 (1H, dd, J=5.0 Hz, J=8.2 Hz, C5HN 8.12 (1H, dt, J=2.0 Hz, J=8.2 Hz, C5HN); 8.61 (1H, dd, J=2.0 Hz, J=5.0 Hz, C5HN); 8.81 (1H, d, J=2.0 Hz, C5HN).
  • 4
  • [ 1926-80-3 ]
  • [ 148332-36-9 ]
  • [ 1332851-01-0 ]
  • 5
  • [ 14190-59-1 ]
  • [ 1926-80-3 ]
  • [ 1215493-68-7 ]
  • 6
  • [ 27243-15-8 ]
  • [ 1926-80-3 ]
  • N-chloroacetyl ω-aminocaproic acid methyl ester [ No CAS ]
  • 7
  • [ 6608-47-5 ]
  • [ 1926-80-3 ]
  • methyl 6-(vinylsulfonamido)hexanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; at 0 - 20℃; for 1h; To a solution of 6-methoxy-6-oxohexan-l-aminium chloride (0.3 g) and triethylamine (1.15 mL) in dichloromethane at 0 C was dropwise added <strong>[6608-47-5]ethenesulfonyl chloride</strong> (0.209 g). The reaction mixture was warmed to room temperature and stirred for 1 hour. The mixture was diluted with dichloromethane and washed with brine. The organic layer was dried over sodium sulfate, filtered, and concentrated to provide the title compound. MS (ESI) m/e 471.0 (2M+H)+.
With triethylamine; In dichloromethane; at 0 - 20℃; for 1h; [0001020] To a solution of 6-methoxy-6-oxohexan-l-aminium chloride (0.3 g) and triethylamine (1.15 mL) in dichloromethane at 0 C was added <strong>[6608-47-5]ethenesulfonyl chloride</strong> (0.209 g) dropwise. The reaction mixture was warmed to room temperature and stirred for 1 hour. The mixture was diluted with dichloromethane and washed with brine. The organic layer was dried over sodium sulfate, filtered, and concentrated to provide the title compound. MS (ESI) m/e 471.0 (2M+H)+.
With triethylamine; In dichloromethane; at 0 - 20℃; for 1h; To a solution of 6-methoxy-6-oxohexan-1-aminium chloride (0.3 g) and triethylamine (1.15 mL) in dichloromethane at 0 C was added <strong>[6608-47-5]ethenesulfonyl chloride</strong> (0.209 g) dropwise. The reaction mixture was warmed to room temperature and stirred for 1 hour. The mixture was diluted with dichloromethane and washed with brine. The organic layer was dried over sodium sulfate, filtered, and concentrated to provide the title compound. MS (ESI) m/e 471.0 (2M+H)+.
With triethylamine; In dichloromethane; at 0 - 20℃; for 1h; To a solution of 6-methoxy-6-oxohexan-I-aminium chloride (0.3 g) and triethylamine25 (l.I5 mL) in dichloromethane at 0 oc was added <strong>[6608-47-5]ethenesulfonyl chloride</strong> (0.209 g) dropwise. Thereaction mixture was warmed to room temperature and stirred for I hour. The mixture was dilutedwith dichloromethane and washed with brine. The organic layer was dried over sodium sulfate,filtered, and concentrated to provide the title compound. MS (ESI) m/e 471.0 (2M+Ht.
With triethylamine; In dichloromethane; at 0 - 20℃; for 1h; To a solution of 6-methoxy-6-oxohexan-1-arninium chloride (0.3 g) and triethylarnine (1.15 mL) indichioromethane at 0 C was dropwise added <strong>[6608-47-5]ethenesulfonyl chloride</strong> (0.209 g). The reaction mixturewas warmed to room temperature and stirred for 1 hour. The mixture was diluted withdichioromethane and washed with brine. The organic layer was dried over sodium sulfate, filtered, and concentrated to provide the title compound. MS (ESI) rn/c 471.0 (2M+H).
With triethylamine; In dichloromethane; at 0 - 20℃; for 1h; To a solution of 6-methoxy-6-oxohexan-1-aminium chloride (0.3 g) and triethylamine (1.15 mL) in dichloromethane at 0 C. was added <strong>[6608-47-5]ethenesulfonyl chloride</strong> (0.209 g) dropwise. The reaction mixture was warmed to room temperature and stirred for 1 hour. The mixture was diluted with dichloromethane and washed with brine. The organic layer was dried over sodium sulfate, filtered, and concentrated to provide the title compound. MS (ESI) m/e 471.0 (2M+H)+.
With triethylamine; In dichloromethane; at 0 - 20℃; for 1h; To a solution of 6-methoxy-6-oxohexan-1-aminium chloride (0.3 g) and triethylamine (1.15 mL) in dichloromethane at 0 C. was dropwise added <strong>[6608-47-5]ethenesulfonyl chloride</strong> (0.209 g). The reaction mixture was warmed to room temperature and stirred for 1 hour. The mixture was diluted with dichloromethane and washed with brine. The organic layer was dried over sodium sulfate, filtered, and concentrated to provide the title compound. MS (ESI) m/e 471.0 (2M+H)+.

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