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[ CAS No. 27000-00-6 ] {[proInfo.proName]}

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Chemical Structure| 27000-00-6
Chemical Structure| 27000-00-6
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Product Details of [ 27000-00-6 ]

CAS No. :27000-00-6 MDL No. :MFCD09842268
Formula : C10H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :NMPPJJIBQQCOOI-SECBINFHSA-N
M.W : 180.20 Pubchem ID :10986876
Synonyms :

Calculated chemistry of [ 27000-00-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.28
TPSA : 46.53 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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 1.45
Log Po/w (WLOGP) : 0.76
Log Po/w (MLOGP) : 1.41
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : 1.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.95
Solubility : 2.03 mg/ml ; 0.0113 mol/l
Class : Very soluble
Log S (Ali) : -2.03
Solubility : 1.67 mg/ml ; 0.00927 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.35
Solubility : 0.803 mg/ml ; 0.00446 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 27000-00-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 27000-00-6 ]

* 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.

  • Downstream synthetic route of [ 27000-00-6 ]

[ 27000-00-6 ] Synthesis Path-Downstream   1~93

  • 2
  • [ 67-56-1 ]
  • [ 828-01-3 ]
  • [ 27000-00-6 ]
YieldReaction ConditionsOperation in experiment
85% With sulfuric acid; at 0 - 20℃; for 24.5h; To a solution of (R)-2-hydroxy-3-phenylpropionic acid (1.5 g, 12.9 mol) in methanol (18 mL) at 0 C. was added concentrated sulfuric acid (0.2 mL). The reaction mixture was stirred at 0 C. for 30 min and warmed to room temperature for 24 h. Concentration in vacuo gave a residue which was diluted with diethyl ether (200 mL) and washed with water, saturated sodium bicarbonate and brine. The organic layer was separated, dried with sodium sulfate, filtered and concentrated in vacuo giving a white solid 1.62 g (85%), which was used without further purification.
With sulfuric acid; In water; 1.66 g (2R)-2-hydroxy-3-phenyl-propanoie acid (10 inmol) was dissolved in 30 niL dry methanol and stirred at in presence of catalytic amount of concentrated sulfuric acid untilno further conversion was observed. Reaction mixture was concentrated under reduced pressure, to the residue 50 mL EtOAc was added and washed with saturated NaHCO3 and with brine. Organic phase was dried over MgSO4, filtered and evaporated under reduced pressure to yield Preparation 3ag.1H NMR (400 MHz, CDCI3) 6 7.33-7.2 1 (,n, 5H), 4.46 (q, 111), 3.78 (s, 311), 3.14 (dd, 1H),2.98 (dd, 111), 2.77 (d, 1Ff).
  • 3
  • [ 123-07-9 ]
  • [ 27000-00-6 ]
  • methyl (S)-2-(4-ethylphenoxy)-3-phenylpropanoate [ No CAS ]
  • 4
  • [ 402-45-9 ]
  • [ 27000-00-6 ]
  • methyl (S)-2-(4-trifluoromethylphenoxy)-3-phenylpropanoate [ No CAS ]
  • 6
  • [ 92-69-3 ]
  • [ 27000-00-6 ]
  • methyl (S)-2-(4-phenylphenoxy)-3-phenylpropanoate [ No CAS ]
  • 7
  • [ 27000-00-6 ]
  • [ 123-08-0 ]
  • (S)-2-(4-Formyl-phenoxy)-3-phenyl-propionic acid methyl ester [ No CAS ]
  • 8
  • [ 27000-00-6 ]
  • [ 106-48-9 ]
  • methyl (S)-2-(4-chlorophenoxy)-3-phenylpropanoate [ No CAS ]
  • 9
  • [ 27000-00-6 ]
  • [ 150-76-5 ]
  • methyl (S)-2-(4-methoxyphenoxy)-3-phenylpropanoate [ No CAS ]
  • 10
  • [ 27000-00-6 ]
  • [ 135-19-3 ]
  • methyl (S)-2-(2-naphthyloxy)-3-phenylpropanoate [ No CAS ]
  • 11
  • [ 27000-00-6 ]
  • [ 99-93-4 ]
  • methyl (S)-2-(4-acetylphenoxy)-3-phenylpropanoate [ No CAS ]
  • 12
  • (R)-3-Phenyl-2-(2,3,4,5-tetrachloro-6-hydroxy-phenoxy)-propionic acid methyl ester [ No CAS ]
  • [ 27000-00-6 ]
  • 13
  • [ 110-87-2 ]
  • [ 27000-00-6 ]
  • [ 195877-62-4 ]
  • 14
  • [ 27000-00-6 ]
  • [ 124-63-0 ]
  • [ 173327-33-8 ]
YieldReaction ConditionsOperation in experiment
73% With triethylamine; In dichloromethane; at 0℃; for 1h; To a solution of (R)-2-hydroxy-3-phenylpropionic acid methyl ester from Step A (1.62 g, 10.9 mol) and triethylamine (3.0 mL, 21.8 mol) in dichloromethane (21.8 mL) at 0 C. was added dropwise methanesulfonyl chloride (1.28 mL, 16.4 mol). The reaction mixture was stirred at 0 C. for 1 h and was diluted with diethyl ether (200 mL) and washed with saturated ammonium chloride solution and brine. The organic layer was separated, dried with magnesium sulfate, filtered and concentrated in vacuo to give a light yellow solid 2.43 g (73%), which was used without further purification.
  • 17
  • [ 27000-00-6 ]
  • [ 156616-29-4 ]
  • 18
  • [ 27000-00-6 ]
  • 5α-acetyl-13α-[(2'R)-3-phenyllactate]brevifoliol [ No CAS ]
  • 19
  • [ 27000-00-6 ]
  • 5α-acetyl-13α-[(2'R)-O-(tetrahydropyran-2-yl)-3-phenyllactate]brevifoliol [ No CAS ]
  • 20
  • [ 27000-00-6 ]
  • (S)-2-[4-(Hydroxyimino-methyl)-phenoxy]-3-phenyl-propionic acid methyl ester [ No CAS ]
  • 21
  • [ 27000-00-6 ]
  • C17H16ClNO4 [ No CAS ]
  • 22
  • [ 100-39-0 ]
  • (1R,2R)-O-Merrifield bound N-(2-hydroxy-1-methyl-2-phenyl-ethyl)-N-methyl-2'-phenylacetamide [ No CAS ]
  • [ 27000-00-6 ]
  • 23
  • [ 27000-00-6 ]
  • (S)-2-(4-chlorophenoxy)-3-phenylpropionic acid [ No CAS ]
  • 24
  • [ 27000-00-6 ]
  • (S)-2-(4-methoxyphenoxy)-3-phenylpropionic acid [ No CAS ]
  • 25
  • [ 27000-00-6 ]
  • (S)-2-(4-Ethyl-phenoxy)-3-phenyl-propionic acid [ No CAS ]
  • 26
  • [ 27000-00-6 ]
  • (S)-2-(4-Acetyl-phenoxy)-3-phenyl-propionic acid [ No CAS ]
  • 27
  • [ 27000-00-6 ]
  • (S)-2-(Naphthalen-2-yloxy)-3-phenyl-propionic acid [ No CAS ]
  • 28
  • [ 27000-00-6 ]
  • (S)-3-Phenyl-2-(4-thiophen-2-yl-phenoxy)-propionic acid [ No CAS ]
  • 29
  • [ 27000-00-6 ]
  • [ 862902-03-2 ]
  • 30
  • [ 27000-00-6 ]
  • LT175 [ No CAS ]
  • 31
  • [ 27000-00-6 ]
  • (S)-3-Phenyl-2-(4-trifluoromethyl-phenoxy)-propionic acid [ No CAS ]
  • 32
  • [ 27000-00-6 ]
  • [ 282551-84-2 ]
  • 33
  • [ 27000-00-6 ]
  • [ 701261-74-7 ]
  • 34
  • [ 27000-00-6 ]
  • [ 701261-91-8 ]
  • 35
  • [ 27000-00-6 ]
  • [ 701261-93-0 ]
  • 36
  • [ 27000-00-6 ]
  • [ 701261-75-8 ]
  • 37
  • [ 27000-00-6 ]
  • [ 701261-94-1 ]
  • 38
  • [ 27000-00-6 ]
  • [ 701261-92-9 ]
  • 39
  • [ 27000-00-6 ]
  • [ 701261-96-3 ]
  • 40
  • [ 27000-00-6 ]
  • oscillarin [ No CAS ]
  • 41
  • [ 27000-00-6 ]
  • (2S,3aS,6R,7aS)-6-Hydroxy-1-[(R)-2-((R)-2-hydroxy-3-phenyl-propionylamino)-3-phenyl-propionyl]-octahydro-indole-2-carboxylic acid {3-[2-amino-1,6-dihydro-4H-pyrimidin-(5Z)-ylidene]-propyl}-amide; hydrochloride [ No CAS ]
  • 42
  • [ 27000-00-6 ]
  • [ 701261-77-0 ]
  • 43
  • [ 27000-00-6 ]
  • N-[1R-(1α,2α,3β)]-3-hydroxycarbamoylmethyl-2-isopropylcyclopropyl}-L-phenylalanine N'-methyl amide [ No CAS ]
  • 44
  • [ 27000-00-6 ]
  • [ 443149-73-3 ]
  • 45
  • [ 27000-00-6 ]
  • [ 443149-97-1 ]
  • 46
  • [ 100-39-0 ]
  • polymer-bound NMe3(1+)*SCN(1-) [ No CAS ]
  • [ 27000-00-6 ]
  • 47
  • [ 27000-00-6 ]
  • (S)-2-[4'-(2-Benzyl-benzofuran-3-yl)-3-propyl-biphenyl-4-yloxy]-3-phenyl-propionic acid [ No CAS ]
  • 48
  • [ 27000-00-6 ]
  • (S)-2-[4'-(2-Benzyl-benzofuran-3-yl)-3-cyclopentyl-biphenyl-4-yloxy]-3-phenyl-propionic acid [ No CAS ]
  • 49
  • [ 27000-00-6 ]
  • (S)-2-[4-(2-Benzyl-benzofuran-3-yl)-4''-methoxy-[1,1';3',1'']terphenyl-4'-yloxy]-3-phenyl-propionic acid [ No CAS ]
  • 50
  • [ 27000-00-6 ]
  • (R)-2-{(2-Cyano-ethoxy)-[(2R,3R,4R,5R)-3,4-diacetoxy-5-(4-acetylamino-2-oxo-2H-pyrimidin-1-yl)-tetrahydro-furan-2-ylmethoxy]-phosphoryloxy}-3-phenyl-propionic acid methyl ester [ No CAS ]
  • 51
  • [ 27000-00-6 ]
  • Sodium; (R)-2-[(2R,3S,4R,5R)-5-(4-amino-2-oxo-2H-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxy]-hydroxy-phosphoryloxy}-3-phenyl-propionate [ No CAS ]
  • 52
  • [ 27000-00-6 ]
  • (R)-2-[(2R,3R,4R,5R)-3,4-Diacetoxy-5-(4-acetylamino-2-oxo-2H-pyrimidin-1-yl)-tetrahydro-furan-2-ylmethoxy]-hydroxy-phosphoryloxy}-3-phenyl-propionic acid methyl ester; compound with triethyl-amine [ No CAS ]
  • 53
  • [ 27000-00-6 ]
  • [ 214286-95-0 ]
  • 54
  • [ 27000-00-6 ]
  • [ 214286-96-1 ]
  • 55
  • [ 27000-00-6 ]
  • [ 214286-94-9 ]
  • 56
  • [ 27000-00-6 ]
  • [ 1025794-09-5 ]
  • 57
  • [ 27000-00-6 ]
  • (E)-(S)-4-((2R,5S)-2-Benzyl-5-cyclopentylsulfanylcarbonylamino-6,6-dimethyl-4-oxo-heptanoylamino)-6-carbamoyl-hex-2-enoic acid ethyl ester [ No CAS ]
  • 58
  • [ 27000-00-6 ]
  • [ 214286-97-2 ]
  • 59
  • [ 27000-00-6 ]
  • [ 214286-98-3 ]
  • 60
  • [ 27000-00-6 ]
  • (E)-(S)-4-((2R,5S)-5-Amino-2-benzyl-6,6-dimethyl-4-oxo-heptanoylamino)-6-(trityl-carbamoyl)-hex-2-enoic acid ethyl ester; hydrochloride [ No CAS ]
  • 61
  • [ 27000-00-6 ]
  • [ 208169-75-9 ]
  • 62
  • [ 27000-00-6 ]
  • (S)-2-[(S)-1-((S)-2-Formylamino-3-methyl-butyrylamino)-2-naphthalen-2-yl-ethyl]-hydroxy-phosphinoyloxy}-3-phenyl-propionic acid methyl ester [ No CAS ]
  • 63
  • [ 27000-00-6 ]
  • (S)-2-[(R)-1-((S)-2-Formylamino-3-methyl-butyrylamino)-2-naphthalen-2-yl-ethyl]-hydroxy-phosphinoyloxy}-3-phenyl-propionic acid methyl ester [ No CAS ]
  • 64
  • [ 27000-00-6 ]
  • [ 208169-89-5 ]
  • 65
  • [ 27000-00-6 ]
  • [ 208169-66-8 ]
  • 66
  • [ 27000-00-6 ]
  • (S)-2-(Hydroxy-[(S)-3-methyl-2-(2-naphthalen-1-yl-acetylamino)-butyrylamino]-methyl}-phosphinoyloxy)-3-phenyl-propionic acid methyl ester [ No CAS ]
  • 67
  • [ 27000-00-6 ]
  • (S)-2-[Hydroxy-((5S,8S)-5-isopropyl-3,6-dioxo-4,7-diaza-tricyclo[8.6.2.013,17]octadeca-1(16),10(18),11,13(17),14-pentaen-8-yl)-phosphinoyloxy]-3-phenyl-propionic acid methyl ester [ No CAS ]
  • 68
  • [ 27000-00-6 ]
  • (S)-2-[Hydroxy-((5S,8R)-5-isopropyl-3,6-dioxo-4,7-diaza-tricyclo[8.6.2.013,17]octadeca-1(16),10(18),11,13(17),14-pentaen-8-yl)-phosphinoyloxy]-3-phenyl-propionic acid methyl ester [ No CAS ]
  • 69
  • [ 27000-00-6 ]
  • [ 208169-84-0 ]
  • 70
  • [ 27000-00-6 ]
  • [ 208169-54-4 ]
  • 71
  • [ 54917-78-1 ]
  • [ 27000-00-6 ]
  • 72
  • [ 206438-90-6 ]
  • [ 27000-00-6 ]
  • 73
  • (R)-2-Acetoxy-3-phenyl-propionic acid (1R,2S,3R,4S)-3-amino-1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yl ester [ No CAS ]
  • [ 27000-00-6 ]
  • 74
  • [ 206438-96-2 ]
  • [ 27000-00-6 ]
  • 78
  • [ 27000-00-6 ]
  • [ 205748-85-2 ]
  • 79
  • [ 27000-00-6 ]
  • (S)-2-[N-((S)-2-Acetylamino-3-phenyl-propionyl)-hydrazino]-3-phenyl-propionic acid [ No CAS ]
  • 80
  • [ 27000-00-6 ]
  • (S)-2-[N-((S)-2-Acetylamino-3-phenyl-propionyl)-hydrazino]-3-phenyl-propionic acid methyl ester [ No CAS ]
  • 81
  • [ 27000-00-6 ]
  • ((2S,5S)-2,5-Dibenzyl-3,6-dioxo-piperazin-1-yl)-carbamic acid tert-butyl ester [ No CAS ]
  • 82
  • [ 27000-00-6 ]
  • [ 205748-84-1 ]
  • 83
  • [ 27000-00-6 ]
  • [ 205748-74-9 ]
  • 84
  • [ 27000-00-6 ]
  • [ 205748-82-9 ]
  • 85
  • [ 27000-00-6 ]
  • [ 205748-76-1 ]
  • 86
  • [ 27000-00-6 ]
  • (S)-2-Hydrazino-3-phenyl-propionic acid methyl ester; compound with trifluoro-acetic acid [ No CAS ]
  • 87
  • [ 27000-00-6 ]
  • [ 205748-81-8 ]
  • 88
  • [ 27000-00-6 ]
  • [ 205748-75-0 ]
  • 89
  • [ 27000-00-6 ]
  • [ 205748-77-2 ]
  • 90
  • [ 27000-00-6 ]
  • [ 207913-48-2 ]
  • 91
  • [ 27000-00-6 ]
  • (S)-N-((S)-1-Hydroxymethyl-2-methyl-propyl)-2-[(S)-1-((S)-1-hydroxymethyl-2-methyl-propylcarbamoyl)-2-phenyl-ethylamino]-3-phenyl-propionamide [ No CAS ]
  • 92
  • [ 27000-00-6 ]
  • [ 207796-88-1 ]
  • 93
  • [ 27000-00-6 ]
  • C38H39N3O7 [ No CAS ]
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