Home Cart 0 Sign in  
X

[ CAS No. 270596-42-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 270596-42-4
Chemical Structure| 270596-42-4
Chemical Structure| 270596-42-4
Structure of 270596-42-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 270596-42-4 ]

Related Doc. of [ 270596-42-4 ]

Alternatived Products of [ 270596-42-4 ]

Product Details of [ 270596-42-4 ]

CAS No. :270596-42-4 MDL No. :MFCD01318372
Formula : C15H20ClNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :XHNLLTGZBXJRGH-LBPRGKRZSA-N
M.W : 313.78 Pubchem ID :2761571
Synonyms :

Calculated chemistry of [ 270596-42-4 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.47
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 81.16
TPSA : 75.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.82
Log Po/w (XLOGP3) : 3.08
Log Po/w (WLOGP) : 3.25
Log Po/w (MLOGP) : 2.74
Log Po/w (SILICOS-IT) : 2.7
Consensus Log Po/w : 2.92

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.41
Solubility : 0.122 mg/ml ; 0.00039 mol/l
Class : Soluble
Log S (Ali) : -4.34
Solubility : 0.0145 mg/ml ; 0.0000462 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.18
Solubility : 0.0208 mg/ml ; 0.0000662 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.81

Safety of [ 270596-42-4 ]

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

Application In Synthesis of [ 270596-42-4 ]

* 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.

  • Upstream synthesis route of [ 270596-42-4 ]
  • Downstream synthetic route of [ 270596-42-4 ]

[ 270596-42-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 24424-99-5 ]
  • [ 270596-42-4 ]
YieldReaction ConditionsOperation in experiment
96% With sodium hydrogencarbonate In tetrahydrofuran; water at 20℃; for 24 h; Under stirring at room temperature,To a solution of 300 mL of a mixed solvent of 300 mL of tetrahydrofuran and water (vTHF: v H2O = 1: 1)Three reaction bottles,The compound (62.8 g, 0.2 mol, 1 eq) obtained in Example 13, Boc2O (52.4 g, 0.24 mol, 1.2 eq)NaHCO3 (20.2 g, 0.24 mol, 1.2 eq),The reaction was carried out at room temperature for 24h, and the reaction was monitored by TLC.After the reaction is completed,Add 3M dilute hydrochloric acid solution,PH adjusted to 2-3, the aqueous phase was extracted three times with ethyl acetate, the combined organic phase,Dried over anhydrous sodium sulfate,Remove most of the solvent,Recrystallization from ethyl acetate n-hexane to give a white solid in 96percent yield.
Reference: [1] Patent: CN107501112, 2017, A, . Location in patent: Paragraph 0113; 0114; 0115; 0116
  • 2
  • [ 1878-66-6 ]
  • [ 270596-42-4 ]
Reference: [1] Patent: CN107501112, 2017, A,
  • 3
  • [ 1035695-08-9 ]
  • [ 270596-42-4 ]
Reference: [1] Patent: CN107501112, 2017, A,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 270596-42-4 ]

Amino Acid Derivatives

Chemical Structure| 284493-67-0

[ 284493-67-0 ]

3-tert-Butoxycarbonylamino-3-(3-chlorophenyl)propionic acid

Similarity: 0.94

Chemical Structure| 284493-65-8

[ 284493-65-8 ]

3-((tert-Butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoic acid

Similarity: 0.94

Chemical Structure| 479064-93-2

[ 479064-93-2 ]

(R)-3-((tert-Butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoic acid

Similarity: 0.94

Chemical Structure| 101555-61-7

[ 101555-61-7 ]

Boc-D-beta-Homophenylalanine

Similarity: 0.90

Chemical Structure| 500788-90-9

[ 500788-90-9 ]

(R)-3-((tert-Butoxycarbonyl)amino)-3-(2,4-dichlorophenyl)propanoic acid

Similarity: 0.87