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[ CAS No. 14173-40-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 14173-40-1
Chemical Structure| 14173-40-1
Structure of 14173-40-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 14173-40-1 ]

CAS No. :14173-40-1 MDL No. :MFCD00012530
Formula : C10H13Cl2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :GCBCWTWQAFLKJG-UHFFFAOYSA-N
M.W : 250.12 Pubchem ID :2733277
Synonyms :
Chemical Name :Methyl 2-amino-3-(4-chlorophenyl)propanoate hydrochloride

Calculated chemistry of [ 14173-40-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
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 : 61.8
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) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 2.25
Log Po/w (SILICOS-IT) : 2.02
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.73
Solubility : 0.469 mg/ml ; 0.00188 mol/l
Class : Soluble
Log S (Ali) : -2.8
Solubility : 0.398 mg/ml ; 0.00159 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.19
Solubility : 0.161 mg/ml ; 0.000644 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.91

Safety of [ 14173-40-1 ]

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 [ 14173-40-1 ]

* 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 [ 14173-40-1 ]

[ 14173-40-1 ] Synthesis Path-Downstream   1~18

  • 1
  • [ 76098-31-2 ]
  • [ 14173-40-1 ]
  • [ 81143-32-0 ]
  • 2
  • [ 67-56-1 ]
  • [ 14173-39-8 ]
  • [ 14173-40-1 ]
  • 3
  • [ 7536-55-2 ]
  • [ 14173-40-1 ]
  • [ 182249-60-1 ]
  • 4
  • [ 182249-59-8 ]
  • [ 14173-40-1 ]
  • 5
  • [ 14173-40-1 ]
  • [ 217326-48-2 ]
  • (S)-3-(4-Chloro-phenyl)-2-[(S)-1-(3,5-dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-propionic acid methyl ester [ No CAS ]
  • 6
  • [ 14173-40-1 ]
  • [ 225517-69-1 ]
  • (S)-3-(4-Chloro-phenyl)-2-[(S)-1-(3,5-dichloro-benzenesulfonyl)-2-methyl-pyrrolidine-2-carbonyl]-amino}-propionic acid methyl ester [ No CAS ]
  • 7
  • [ 14173-40-1 ]
  • [ 731798-31-5 ]
  • (S)-4-[(S)-2-(4-Chloro-phenyl)-1-methoxycarbonyl-ethylcarbamoyl]-4-(3,4,5-trimethoxy-benzoylamino)-butyric acid [ No CAS ]
  • 8
  • [ 14173-40-1 ]
  • (S)-3-(4-Chloro-phenyl)-2-[(S)-1-(3,5-dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-propionic acid [ No CAS ]
  • 9
  • [ 14173-40-1 ]
  • (S)-3-(4-Chloro-phenyl)-2-[(S)-1-(3,5-dichloro-benzenesulfonyl)-2-methyl-pyrrolidine-2-carbonyl]-amino}-propionic acid [ No CAS ]
  • 10
  • [ 14173-40-1 ]
  • [ 127559-24-4 ]
  • 11
  • [ 14173-40-1 ]
  • (S)-3-(3-{4-[(S)-2-((S)-2-Amino-3-carbamoyl-propionylamino)-2-methoxycarbonyl-ethyl]-phenoxy}-4-methoxy-phenyl)-2-benzyloxycarbonylamino-propionic acid [ No CAS ]
  • 12
  • [ 14173-40-1 ]
  • [ 182249-67-8 ]
  • 13
  • [ 14173-40-1 ]
  • [ 182249-48-5 ]
  • 14
  • [ 14173-40-1 ]
  • [ 182249-64-5 ]
  • 15
  • [ 159750-04-6 ]
  • [ 14173-40-1 ]
YieldReaction ConditionsOperation in experiment
When an effective antiemetic amount of one of the following Formula I compounds (sources provided above): DL-4-bromophenylalanine, L-4-chlorophenylalanine, DL-4-chlorophenylalanine ethyl ester hydrochloride, DL-4-chlorophenylalanine methyl ester hydrochloride, DL-2-fluorophenylalanine, DL-3-fluorophenylalanine, DL-4-fluorophenylalanine, D-4-fluorophenylalanine, L-4-fluorophenylalanine, ...
When an effective antiemetic amount of one of the following Formula I compounds (sources provided above): DL-4-bromophenylalanine, L-4-chlorophenylalanine, DL-4-chlorophenylalanine ethyl ester hydrochloride, DL-4-chlorophenylalanine methyl ester hydrochloride,
When an effective antiemetic amount of one of the following Formula I compounds (sources provided above): DL-4-bromophenylalanine, DL-4-chlorophenylalanine, DL-4-chlorophenylalanine ethyl ester hydrochloride, DL-4-chlorophenylalanine methyl ester hydrochloride, DL-2-fluorophenylalanine, DL-3-fluorophenylalanine, DL-4-fluorophenylalanine, D-4-fluorophenylalanine, L-4-fluorophenylalanine, ...
  • 17
  • [ 109-02-4 ]
  • [ 14173-40-1 ]
  • [ 51077-01-1 ]
  • [ 220302-57-8 ]
YieldReaction ConditionsOperation in experiment
31% With (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; In N,N-dimethyl-formamide; Example 37 Synthesis of N-(Toluene-4-sulfonyl)-L-prolyl-L-(4-chloro)phenylalanine methyl ester N-(Toluene-4-sulfonyl)-L-proline (660 mg, 2.3 mmol) was added to 12 mL of DMF, at room temperature under N2. To this was added L-(4-chloro)phenylalanine methyl ester hydrochloride (1.1 eq. 493.3 mg), N-methyl morpholine (3.5 eq., 890 mL) and BOP reagent (1.0 eq., 660 mg). The title compound was isolates as an oil in 31% yield (310 mg, 0.7 mmol). NMR data was as follows: 1H NMR (300 MHz, CDCl3): delta=7.70 (broad d, 2H), 7.35 (m, 2H), 7.25 (m, 2H), 7.11 (m, 2H), 4.82 (m, 1H), 4.05 (m, 1H), 3.78 (s, 3H), 3.35 (m, 1H), 3.25 (m, 1H), 3.05 (m,2H), 2.45 (s,3H), 1.52 (m, 3H). Mass Spectroscopy: (FAB) 433 (M+H).
  • 18
  • trans-4-(tert-butoxycarbonylamino-methyl)-cyclohexanecarboxylic acid [ No CAS ]
  • [ 14173-40-1 ]
  • trans-2-[4-(tert-butoxycarbonylamino-methyl)-cyclohexanecarbonyl]-amino}3-(4-chloro-phenyl)-propionic acid methyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
99% (b) Step B, Scheme 2 trans-2-[4-(tert-Butoxycarbonylamino-methyl)-cyclohexanecarbonyl]-amino}3-(4-Chloro-phenyl)-propionic acid methyl ester: Using the general procedure described for the preparation Step B, Scheme 2, trans-4-(tert-butoxycarbonylaminomethyl)-cyclohexanecarboxylic acid (1.1 g, 4.0 mmol) was acylated with <strong>[14173-40-1]D,L-4-chlorophenylalanine methyl ester hydrochloride</strong> (1.0 g, 4.0 mmol) to afford the titled compound (1.9 g, 99%); white solid, mp 178-9 C.
99% (b) Step B, Scheme 3 -trans-2-[4-(tert-Butoxycarbonylamino-methyl)-cyclohexanecarbonyl]-amino}3-(4-Chloro-phenyl)-propionic acid methyl ester: Using the general procedure described for the preparation Step D, Scheme 1, trans-4-(tert-butoxycarbonylamino-methyl)-cyclohexanecarboxylic acid (1.1 g, 4.0 mmol) was acylated with <strong>[14173-40-1]D,L-4-chlorophenylalanine methyl ester hydrochloride</strong> (1.0 g, 4.0 mmol) to afford the titled compound (1.9 g, 99%); white solid, mp 178-9 C.
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