Home Cart 0 Sign in  
X

[ CAS No. 479064-93-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 479064-93-2
Chemical Structure| 479064-93-2
Chemical Structure| 479064-93-2
Structure of 479064-93-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 479064-93-2 ]

Related Doc. of [ 479064-93-2 ]

Alternatived Products of [ 479064-93-2 ]

Product Details of [ 479064-93-2 ]

CAS No. :479064-93-2 MDL No. :MFCD03427960
Formula : C14H18ClNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :ZPXVKCUGZBGIBW-LLVKDONJSA-N
M.W : 299.75 Pubchem ID :2761722
Synonyms :

Calculated chemistry of [ 479064-93-2 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 76.35
TPSA : 75.63 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) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 2.58
Log Po/w (WLOGP) : 3.06
Log Po/w (MLOGP) : 2.49
Log Po/w (SILICOS-IT) : 2.3
Consensus Log Po/w : 2.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.247 mg/ml ; 0.000824 mol/l
Class : Soluble
Log S (Ali) : -3.82
Solubility : 0.0457 mg/ml ; 0.000153 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.0496 mg/ml ; 0.000166 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.64

Safety of [ 479064-93-2 ]

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

Application In Synthesis of [ 479064-93-2 ]

* 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 [ 479064-93-2 ]
  • Downstream synthetic route of [ 479064-93-2 ]

[ 479064-93-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 271600-23-8 ]
  • [ 479064-93-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2000, vol. 39, # 6, p. 1063 - 1066
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 479064-93-2 ]

Amino Acid Derivatives

Chemical Structure| 284493-67-0

[ 284493-67-0 ]

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

Similarity: 0.99

Chemical Structure| 218608-96-9

[ 218608-96-9 ]

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

Similarity: 0.93

Chemical Structure| 499995-81-2

[ 499995-81-2 ]

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

Similarity: 0.92

Chemical Structure| 500788-90-9

[ 500788-90-9 ]

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

Similarity: 0.92

Chemical Structure| 270063-51-9

[ 270063-51-9 ]

(S)-3-((tert-Butoxycarbonyl)amino)-4-(3,4-dichlorophenyl)butanoic acid

Similarity: 0.91