[ CAS No. 675148-96-6 ] {[proInfo.proName]}

Name: 675148-96-6|Methyl 5-formyl-2-methylbenzoate|95%
Brand: Ambeed
SKU: A319212
Rating: 96 (27 reviews)

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2D 3D

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Quality Control of [ 675148-96-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 675148-96-6 ]

SDS Specification

Alternatived Products of [ 675148-96-6 ]

Product Details of [ 675148-96-6 ]

CAS No. :	675148-96-6	MDL No. :	MFCD21099506
Formula :	C₁₀H₁₀O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MIIQLLBCEKFYBZ-UHFFFAOYSA-N
M.W :	178.18	Pubchem ID :	19700886
Synonyms :

Calculated chemistry of [ 675148-96-6 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.07
TPSA :	43.37 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.589 mg/ml ; 0.00331 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.313 mg/ml ; 0.00176 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.278 mg/ml ; 0.00156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Safety of [ 675148-96-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 675148-96-6 ]

* 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 [ 675148-96-6 ]
Downstream synthetic route of [ 675148-96-6 ]

[ 675148-96-6 ] Synthesis Path-Upstream 1~1

1
[ 675148-96-6 ]
[ 167300-06-3 ]

Yield	Reaction Conditions	Operation in experiment
85%	With Oxone In N,N-dimethyl-formamide at 20℃; for 18 h;	Methyl 5-formyl-2-methylbenzoate jlntermediate 35J (268 mg, 1.5 mmol) was dissolved in DMF (5 ml) then Oxone (1.110 g, 1.8 mmol) was added and the reaction was stirred at ambient temperature for 18 hours. The reaction was diluted with EtOAc (10 ml) followed by aq HC1 (0.5 M, 20 ml) then the organics were separated, dried over Na2SO4, filtered and concentrated in vacuo to give the title compound as an off-white powder (247 mg, 85percent).1H NIVIR (500 IVIFIz, DMSO-d6) 8.38 (d, J = 1.8 Hz, 1H), 8.01 (dd, J = 7.9, 1.9 Hz, 1H), 7.48 (d, J = 8.0 Hz, 1H), 3.86 (s, 3H), 2.59 (s, 3H).

Reference： [1] Patent: WO2018/89433, 2018, A1, . Location in patent: Paragraph 00317

[ 675148-96-6 ] Synthesis Path-Downstream 1~54

Yield	Reaction Conditions	Operation in experiment
		By following the procedures of Example 1A and substituting for 3-nitrobenzaldehyde with the following: ... 3-nitro-4-chlorobenzaldehyde; 3-nitro-4-methylbenzaldehyde; 3-methoxycarbonylbenzaldehyde; 4-methoxycarbonylbenzaldehyde; 3-methoxycarbonyl-4-methyl-benzaldehyde; 4-carboxybenzaldehyde; 4-carbamoylbenzaldehyde; 4-N,N-dimethylcarbamoylbenzaldehyde; and ...
		By following the procedures of Example 10A and substituting 3-chlorobenzaldehyde with the following: ... 3-nitro-4-chlorobenzaldehyde; 3-nitro-4-methylbenzaldehyde; 3-methoxycarbonylbenzaldehyde; 4-methoxycarbonylbenzaldehyde; 3-methoxycarbonyl-4-methyl-benzaldehyde; 4-carboxybenzaldehyde; 4-carbamoylbenzaldehyde; 4-N,N-dimethylcarbamoylbenzaldehyde; and ...

2
[ 67-56-1 ]
[ 201230-82-2 ]
[ 58586-55-3 ]
[ 675148-96-6 ]

Reference： [1]Journal of Medicinal Chemistry,2000,vol. 43,p. 1508 - 1518

3
[ 675148-96-6 ]
[ 1779-49-3 ]
[ 272130-84-4 ]

Reference： [1]Journal of Medicinal Chemistry,2000,vol. 43,p. 1508 - 1518

4
[ 675148-96-6 ]
[ 272130-88-8 ]

Reference： [1]Journal of Medicinal Chemistry,2000,vol. 43,p. 1508 - 1518

5
[ 675148-96-6 ]
[ 272130-87-7 ]

Reference： [1]Journal of Medicinal Chemistry,2000,vol. 43,p. 1508 - 1518

6
[ 675148-96-6 ]
5-[2-(8-hydroxy-7,8-dihydro-6H-imidazo[4,5-d][1,3]diazepin-3-yl)-ethyl]-2-methyl-benzoic acid [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2000,vol. 43,p. 1508 - 1518

7
[ 675148-96-6 ]
2-methyl-5-[2-(8-oxo-7,8-dihydro-6H-imidazo[4,5-d][1,3]diazepin-3-yl)-ethyl]-benzoic acid methyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2000,vol. 43,p. 1508 - 1518

8
[ 675148-96-6 ]
5-[2-(8-hydroxy-7,8-dihydro-6H-imidazo[4,5-d][1,3]diazepin-3-yl)-ethyl]-2-methyl-benzoic acid methyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2000,vol. 43,p. 1508 - 1518

9
[ 79669-49-1 ]
[ 675148-96-6 ]