Home Cart 0 Sign in  

[ CAS No. 851785-21-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 851785-21-2
Chemical Structure| 851785-21-2
Structure of 851785-21-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 851785-21-2 ]

Related Doc. of [ 851785-21-2 ]

Alternatived Products of [ 851785-21-2 ]

Product Details of [ 851785-21-2 ]

CAS No. :851785-21-2 MDL No. :MFCD29037384
Formula : C11H16ClNO4S Boiling Point : -
Linear Structure Formula :- InChI Key :VUUYKOLKOIYVCR-PPHPATTJSA-N
M.W : 293.77 Pubchem ID :91933723
Synonyms :

Calculated chemistry of [ 851785-21-2 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 69.88
TPSA : 94.84 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) : -7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.24
Log Po/w (WLOGP) : 2.02
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 0.77
Consensus Log Po/w : 1.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.36
Solubility : 1.28 mg/ml ; 0.00437 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.435 mg/ml ; 0.00148 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.383 mg/ml ; 0.0013 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.61

Safety of [ 851785-21-2 ]

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 [ 851785-21-2 ]

* 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 [ 851785-21-2 ]
  • Downstream synthetic route of [ 851785-21-2 ]

[ 851785-21-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 851785-26-7 ]
  • [ 851785-21-2 ]
YieldReaction ConditionsOperation in experiment
98% With hydrogen In methanol The compound 8.9 was hydrogenated (Pd/C, MeOH,) with a hydrogen balloon to afford compound 8.4 (yield 98percent). ESI-MS (m/z) : (M+H+) 258.
Reference: [1] Patent: WO2005/44817, 2005, A1, . Location in patent: Page/Page column 92-93
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 851785-21-2 ]

Amino Acid Derivatives

Chemical Structure| 1194550-59-8

[ 1194550-59-8 ]

(S)-Benzyl 2-amino-3-(3-(methylsulfonyl)phenyl)propanoate hydrochloride

Similarity: 0.92

Chemical Structure| 72120-71-9

[ 72120-71-9 ]

(S)-2-Amino-3-(benzo[b]thiophen-3-yl)propanoic acid

Similarity: 0.69

Chemical Structure| 34023-49-9

[ 34023-49-9 ]

(S)-2-Amino-3-(4-sulfophenyl)propanoic acid

Similarity: 0.69

Chemical Structure| 97984-63-9

[ 97984-63-9 ]

(R)-Benzyl 2-amino-3-(4-hydroxyphenyl)propanoate 4-methylbenzenesulfonate

Similarity: 0.68

Chemical Structure| 16259-78-2

[ 16259-78-2 ]

(S)-Benzyl 2,6-diaminohexanoate bis(4-methylbenzenesulfonate)

Similarity: 0.66