67451-81-4|3-(Morpholinomethyl)benzoic acid| Ambeed

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Quality Control of [ 67451-81-4 ] Purity: 97% SDS Specification

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Product Details of [ 67451-81-4 ]

CAS No. :	67451-81-4
Formula :	C₁₂H₁₅NO₃
M.W :	221.25
SMILES Code :	O=C(O)C1=CC=CC(CN2CCOCC2)=C1
MDL No. :	MFCD05841588
InChI Key :	LZLRLAYVCUNAEX-UHFFFAOYSA-N
Pubchem ID :	7152692

Safety of [ 67451-81-4 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H332-H335
Precautionary Statements:	P280-P305+P351+P338-P310

Computational Chemistry of [ 67451-81-4 ] Show Less

Physicochemical Properties

Num. heavy atoms	16
Num. arom. heavy atoms	6
Fraction Csp3	0.42
Num. rotatable bonds	3
Num. H-bond acceptors	4.0
Num. H-bond donors	1.0
Molar Refractivity	63.38
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	49.77 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.03
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	-2.18
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	0.68
Log P_o/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.	1.0
Log P_o/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	1.65
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	0.64

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	0.08
Solubility	267.0 mg/ml ; 1.21 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Highly soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	1.67
Solubility	10200.0 mg/ml ; 46.3 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Highly 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	-2.37
Solubility	0.946 mg/ml ; 0.00428 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	Yes
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.	-9.2 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.	0.55

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)	1.68

Application In Synthesis of [ 67451-81-4 ]

* 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 [ 67451-81-4 ]

[ 67451-81-4 ] Synthesis Path-Downstream 1~15

1
[ 67451-81-4 ]
[ 105535-46-4 ]
[ 913976-18-8 ]

References: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2005,vol. 44,p. 2308 - 2313.

2
[ 67451-81-4 ]
[ 123941-48-0 ]
7β-acetoxy-1α,9α-dihydroxy-8,13-epoxy-6β-[3-(4-morpholinomethyl)benzoyloxy]acetyloxy-labd-14-en-11-one hydrochloride [ No CAS ]

References: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2005,vol. 44,p. 2308 - 2313.

3
[ 110-91-8 ]
[ 1129-28-8 ]
[ 67451-81-4 ]

Yield	Reaction Conditions	Operation in experiment
41%	With sodium hydroxide; In methanol; dichloromethane;	EXAMPLE 14 3-Morpholin-4-yl-methyl-benzoic Acid Commercially available methyl 3-bromomethyl benzoate (5 g, 22 mmole) was dissolved in dichloromethane (20 mL) and morpholine (3.93 mL, 45 mmol) was added. The solution was allowed to stir for 12 h, and filtered. The solvent of the filtrate was removed under reduced pressure. The resulting crude ester was dissolved in methanol, and sodium hydroxide (4.6 mL of 5N solution) was added. The solution was stirred overnight at 40 C. for 12 h. The solvent was partially removed under reduced pressure. The crude was acidified, dichloromethane was added and the solution was cooled in ice. After one hour, it was filtered, to provide the title product (2.3 g, 41%) as the white solid hydrochloride salt: 1H-NMR (DMSO-d6) delta13.1 (bs, 1H), 11.8 (bs, 1H), 8.14 (s, 1H), 7.92 (m, 2H), 7.65 (t, J=4 Hz, 1H), 4.39 (bs, 2H), 3.91(m, 4H), 3.12 (m, 4H). MS (EI-NEG):[M+]221; Anal.RP-HPLC: 99% purity.

References: [1]Patent: US6355633,2002,B1 .

4
[ 67451-81-4 ]
[ 28096-93-7 ]
(bis)sodium salt [ No CAS ]
[ 299181-00-3 ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 33b 2,2'-[(E)-1,2-Ethenediyl]bis[5-[[3-(4-morpholinylmethyl)benzoyl]amino]benzenesulfonic Acid] The (bis)sodium salt was prepared from <strong>[67451-81-4]3-morpholin-4-yl-methyl-benzoic acid</strong>, Example 14 and commercially available 4,4'-diaminostilbene-2,2'-disulfonic acid (11%): ES-NEG [M-H]- 775.

References: [1]Patent: US6355633,2002,B1 .

5
[ 67451-81-4 ]
[ 934018-35-6 ]
7-(4-methoxyphenyl)-2-[3-(morpholin-4-ylmethyl)phenyl]-3H-imidazo[4,5-b]pyridine hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
45%	In trichlorophosphate; at 160.0℃; for 0.333333h;Microwave irradiation;	General Method DPOCl3 2 mL (solvent) was added to a mixture of the diamine Dl (1.0 equiv.), the carboxylic acid D2 (1.1 equiv.) and the reaction mixture was heated in a microwave reactor at +160 0C for 20 minutes. The product mixture was mixed with ice/water mixture. The products were collected by filtration, or by extraction with CH2Cl2. Purification by preparative HPLC, afforded each product as a base. The base was dissolved in CH2Cl2MeOH (9:1) and hydrochloric acid (IM HCl in diethyl ether) was added until precipitation formed. The solid hydrochloride salt was collected by filtration and dried.; Example 55; 7-(4-Methoxyphenyl)-2-[3-(morpholin-4-ylmethyl)phenyl]-3J?-imidazo[4,5-6]pyridine hydrochloride EPO <DP n="104"/>The title compound was prepared in accordance with the general method D using 4-(4- methoxyphenyl)pyridine-2,3-diamine (obtained from Example l(c)) (50 mg, 0.232 mmol) and 3-mophiholin-4-yhnethyl-benzoic acid (56 mg, 0.255 mmol), affording 0.041 g (45%) of the title compound.1H NMR (OMSO-d6) delta ppm; 11.21 (s, 1 H), 8.49 - 8.53 (m, 1 H), 8.44 (d, 1 H), 8.36 (d, 1 H), 8.29 (d, 2 H), 7.86 (d, 1 H), 7.70 (t, 1 H), 7.59 (d, 1 H), 7.17 (d, 3 H), 4.47 (s, 2 H), 3.92 - 4.01 (m, 2 H), 3.88 (s, 3 H), 3.79 (d, 2 H), 3.26 - 3.34 (m, 2 H), 3.09 - 3.21 (m, 2 H); MS (AP) m/z 401 (M+l).

References: [1]Patent: WO2007/40438,2007,A2 .Location in patent: Page/Page column 41; 102-103.

6
[ 67451-81-4 ]
[ 649735-46-6 ]
[ 1016195-15-5 ]