Home Cart 0 Sign in  

[ CAS No. 17012-42-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 17012-42-9
Chemical Structure| 17012-42-9
Structure of 17012-42-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 17012-42-9 ]

Related Doc. of [ 17012-42-9 ]

Alternatived Products of [ 17012-42-9 ]

Product Details of [ 17012-42-9 ]

CAS No. :17012-42-9 MDL No. :MFCD00190723
Formula : C6H11NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :GOVSRIMJZNIFHS-WUJLRWPWSA-N
M.W : 161.16 Pubchem ID :16718064
Synonyms :

Calculated chemistry of [ 17012-42-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 36.72
TPSA : 89.62 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.34
Log Po/w (XLOGP3) : -3.04
Log Po/w (WLOGP) : -0.65
Log Po/w (MLOGP) : -2.8
Log Po/w (SILICOS-IT) : -0.85
Consensus Log Po/w : -1.4

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.34
Solubility : 3530.0 mg/ml ; 21.9 mol/l
Class : Highly soluble
Log S (Ali) : 1.72
Solubility : 8480.0 mg/ml ; 52.6 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.56
Solubility : 578.0 mg/ml ; 3.59 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.42

Safety of [ 17012-42-9 ]

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 [ 17012-42-9 ]

* 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 [ 17012-42-9 ]
  • Downstream synthetic route of [ 17012-42-9 ]

[ 17012-42-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 72-19-5 ]
  • [ 75-36-5 ]
  • [ 17012-42-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 13, p. 4629 - 4642
  • 2
  • [ 72-19-5 ]
  • [ 17012-42-9 ]
Reference: [1] Tetrahedron, 2015, vol. 71, # 31, p. 5064 - 5068
  • 3
  • [ 72-19-5 ]
  • [ 108-24-7 ]
  • [ 17012-42-9 ]
Reference: [1] Journal of Natural Products, 2001, vol. 64, # 2, p. 154 - 158
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 17012-42-9 ]

Amino Acid Derivatives

Chemical Structure| 5854-78-4

[ 5854-78-4 ]

(2S,3R)-tert-Butyl 2-amino-3-(tert-butoxy)butanoate

Similarity: 0.95

Chemical Structure| 39994-70-2

[ 39994-70-2 ]

(2S,3R)-Ethyl 2-amino-3-hydroxybutanoate hydrochloride

Similarity: 0.95

Chemical Structure| 69320-90-7

[ 69320-90-7 ]

(2S,3R)-tert-Butyl 2-amino-3-hydroxybutanoate hydrochloride

Similarity: 0.93

Chemical Structure| 115141-43-0

[ 115141-43-0 ]

H-D-Thr(tBu)-OMe.HCl

Similarity: 0.91

Chemical Structure| 71989-43-0

[ 71989-43-0 ]

Methyl O-(tert-butyl)-L-threoninate hydrochloride

Similarity: 0.91