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Chemical Structure| 111-16-0 Chemical Structure| 111-16-0
Chemical Structure| 111-16-0

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CAS No.: 111-16-0

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Pimelic acid is an organic compound. Its derivativs can be used to synthesize lysine.

Synonyms: Heptanedioic acid;1,5-Pentanedicarboxylic acid;1,7-Heptanedioic acid

4.5 *For research use only!

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Product Details of [ 111-16-0 ]

CAS No. :111-16-0
Formula : C7H12O4
Linear Structure Formula :(CH2)5(COOH)2
M.W : 160.17
Synonyms :
Heptanedioic acid;1,5-Pentanedicarboxylic acid;1,7-Heptanedioic acid
MDL No. :MFCD00004425
InChI Key :WLJVNTCWHIRURA-UHFFFAOYSA-N
Pubchem ID :385

Safety of [ 111-16-0 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Calculated chemistry of [ 111-16-0 ] Show Less

Physicochemical Properties

Num. heavy atoms 11
Num. arom. heavy atoms 0
Fraction Csp3 0.71
Num. rotatable bonds 6
Num. H-bond acceptors 4.0
Num. H-bond donors 2.0
Molar Refractivity 39.31
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

74.6 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

0.94
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

0.61
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

1.11
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

0.6
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

0.47
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.75

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-0.82
Solubility 24.2 mg/ml ; 0.151 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-1.75
Solubility 2.84 mg/ml ; 0.0178 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-0.64
Solubility 36.7 mg/ml ; 0.229 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.84 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.56

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.37

Application In Synthesis [ 111-16-0 ]

* 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.

  • Downstream synthetic route of [ 111-16-0 ]

[ 111-16-0 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 111-16-0 ]
  • [ 1732-08-7 ]
  • [ 20291-40-1 ]
YieldReaction ConditionsOperation in experiment
68% With hydrogenchloride; In methanol; ethyl acetate; A. Methyl hydrogen pimelate (7) A mixture of pimelic acid (15) (75.1 g, 0.47 mol), dimethyl pimelate (50.1 g, 0.27 mol), hydrochloric acid (8 mL, 0.1 mol), methanol (25 mL, 0.62 mol) and di-n-butyl ether (20 mL) was heated (oil bath: 100-110 C.) under N2 overnight. After cooling to room temperature, EtOAc (200 mL) was added and the mixture was washed with water (2*100 mL), saturated NaCl (2*100 mL) and dried (Na2 SO4). The crude oil was fractionally distilled (vigreux, 125-130 C., 0.7 mm Hg) to provide a clear oil (55.5 g, 68%, purity?95%. Based on NMR analysis, the clear oil was determined to be methyl hydrogen pimelate (7) (1 H NMR)): TLC (SiO2, MeOH/EtOAc/hexane (2:8:15, v/v)) Rf =0.25-0.34; 1 H NMR (300 MHz, CDCl3) δ3.67 (s, 3 H), 2.40-2.28 (m, 4 H), 1.72-1.58 (m, 4 H), 1.45-1.32 (m, 2 H).
  • 2
  • [ 111-16-0 ]
  • [ 1454-85-9 ]
  • [ 26719-32-4 ]
  • 3
  • [ 6066-82-6 ]
  • [ 111-16-0 ]
  • [ 74648-14-9 ]
YieldReaction ConditionsOperation in experiment
71% With dicyclohexyl-carbodiimide; In tetrahydrofuran; at 20℃; for 18.0h; [00350] Heptanedioic acid (1.6 g, 9.99 mmol) was dissolved in tetrahydrofuran (THF) (100 mL), and l-hydroxypyrrolidine-2,5-dione (2.299 g, 19.98 mmol) was then added, followed by the addition of DCC (4.12 g, 19.98 mmol). The mixture was stirred at room temperature for 18 hours until HPLC analysis indicated the completion of the reaction. The solid was removed by filtration through a celite pad, and washed with THF (3 x 2 mL). The combined filtrate was concentrated and purified by flash chromatography to yield bis(2,5-dioxopyrrolidin-l-yl) heptanedioate (ER-001236140) as a white solid (2.5 g, 71% yield). 1HNMR (400 MHz) δ ppm 2.83 (s, 8H), 2.64 (t, J = 7.6 Hz, 4H), 1.80 (dt, J= 7.6 Hz, 4H), 1.59-1.51 (m, 2H). LCMS (M+H)=355.2.
  • 4
  • [ 111-16-0 ]
  • [ 628-76-2 ]
  • [ 4224-62-8 ]
  • 5
  • [ 67-56-1 ]
  • [ 111-16-0 ]
  • [ 1732-08-7 ]
  • [ 20291-40-1 ]
  • 6
  • [ 111-16-0 ]
  • cobalt(II) acetate [ No CAS ]
  • [ 151433-25-9 ]
  • [(1-RR)-(Pimelic acid)] [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% 1.8 g of (R, R) -N,N'-bis (3, 5-di-t-butylsalicylidene) -1,2- cyclohexanediamine and 1.1 g of cobalt (II) acetate-4H2O were mixed in 35 ml of ethanol and stirred under reflux for 5 hours. They were filtered at room temperature and cleaned by small amount of ethanol. The obtained solid was uniformly divided into four parts and mixed with 6 ml of acetone and 10 ml of dichloromethane respectively. Also, 1.0 equivalent weight of succinic acid, glutaric acid, adipic acid, and pimeric acid were added respectively and stirred for 3 hours with injection of air at room temperature. After the solvent was eliminated under reduced pressure, the title compounds were obtained quantitatively.
  • 7
  • [ 111-16-0 ]
  • [ 4054-67-5 ]
  • [ 7732-18-5 ]
  • [ 20667-12-3 ]
  • [(silver)4(3,3′,5,5′-tetramethyl-4,4′-bipyrazole)7(pimelate)2] *12H2O [ No CAS ]
  • 8
  • [ 111-16-0 ]
  • [ 4054-67-5 ]
  • [(silver)4(3,3′,5,5′-tetramethyl-4,4′-bipyrazole)7(pimelate)2] [ No CAS ]
  • 9
  • [ 111-16-0 ]
  • [ 67-66-3 ]
  • [ 18653-98-0 ]
  • [ 1612840-98-8 ]
YieldReaction ConditionsOperation in experiment
69.8% In methanol; Salt 1 was prepared by mixing L1 (0.27 g, 1.0 mmol) and AA (0.15 g, 1.0 mmol) in an acetonitrile-methanol mixture (v/v%, 1:4, 10 ml).The resulting solution was stirred for 6 h, and filtered through Celite. The filtrate was evaporated until dryness under vacuum, and the white solid obtained was redissolved in methanol. Salt 2 was obtained by the same procedure as outlined above for 1 using PA (0.16 g, 1.0 mmol) in chloroform-methanol mixture (v/v%, 1:4, 10 ml) with 69.8% (0.68 g, 0.69 mmol) yields. Anal. Calcd.(%) for C47H65N4O12Cl3 (984.40): C, 57.34; H, 6.65; N, 5.69; Found:C, 57.07; H, 6.55; N, 5.49. FT-IR (KBr, cm-1): 3643, 3324, 2949,2411, 2269, 2161, 1933, 1697, 1567, 1412, 1354, 1139, 1033,922, 739, 697, 526. 1H NMR (DMSO-d6, ppm) δ: 12.37 (s, br, 4H,NH2), 6.07-6.62 (m, 8H, CH, Ar L1), 3.19 (t, 4H, CH2, aliphatic L1),2.31 (s, 4H, CH2, Benzylic L1), 2.17 (t, 4H, CH2, PA2), 1.55 (m, 4H,CH2, PA2-), 1.29 (m, 2H, CH2, PA2-).
  • 10
  • [ 82410-79-5 ]
  • [ 111-16-0 ]
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [Zn2(1,4-bis(2-methylimidazol-1-methyl)benzene)(pimelate)2]n [ No CAS ]
YieldReaction ConditionsOperation in experiment
31% With sodium hydroxide; In water; at 90.0℃; for 96h;pH 7.0;Autoclave; A solution of H2pim (0.2mmol) in 8mL H2O was adjusted to pH 7 with dilute NaOH. Then bix (0.1mmol) and Zn(NO3)2·6H2O (0.2mmol) in 12mL H2O were added. The mixture was added to a 20mL Teflon-lined stainless autoclave and this was sealed and heated to 90C for 4days, then cooled to room temperature to give colorless crystals of 4 in 31% yield (0.022g). Anal. Calc. for C30H38N4O8Zn (4): C, 50.51; H, 5.37; N, 7.85. Found: C, 50.42; H, 5.28; N, 7.67%. IR data (cm-1): 1587m, 1541 s, 1442 w, 1401 m, 1300 w, 1156 w, 1142 w, 1007 w, 794 w, 743 w, 718 w, 667 w, 632 w
  • 11
  • [ 14112-98-2 ]
  • [ 111-16-0 ]
YieldReaction ConditionsOperation in experiment
87% With ethanol; potassium bromide; sodium hydroxide; In dimethyl sulfoxide; at 140℃;pH 7.0; In a 250mL reactor, dissolve 3.12g acetohexanoic acid in 60mL dimethyl sulfoxide, add 140mL ethanol solution containing 1.20mol potassium bromide dropwise at 140C, and then dropwise add NaOH (concentration 2mol/L) The pH of the solution was adjusted to 7, the precipitate was removed by filtration, the pH of the reaction solution was adjusted to 1 with sulfuric acid, the precipitated solid was filtered and dried to obtain pimelic acid with a yield of 87%.
 

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