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Chemistry
Organic Building Blocks
Aryls
(1S,2S)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol
Chemistry
Organic Building Blocks
Asymmetric Synthesis
Aryls
Amines Alcohols Nitroes Chiral Building Blocks Benzene Compounds

[ CAS No. 2964-48-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2964-48-9
Chemical Structure| 2964-48-9
Structure of 2964-48-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 2964-48-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2964-48-9 ]

SDS Specification
Alternatived Products of [ 2964-48-9 ]

Product Details of [ 2964-48-9 ]

CAS No. :2964-48-9 MDL No. :MFCD00007359
Formula : C9H12N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 212.20 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 2964-48-9 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 54.88
TPSA : 112.3 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) : -8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.0
Log Po/w (XLOGP3) : -0.66
Log Po/w (WLOGP) : -0.38
Log Po/w (MLOGP) : -0.65
Log Po/w (SILICOS-IT) : -1.57
Consensus Log Po/w : -0.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.77
Solubility : 35.9 mg/ml ; 0.169 mol/l
Class : Very soluble
Log S (Ali) : -1.22
Solubility : 12.7 mg/ml ; 0.0596 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.78
Solubility : 35.4 mg/ml ; 0.167 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.44

Safety of [ 2964-48-9 ]

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 [ 2964-48-9 ]

* 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.

  • Downstream synthetic route of [ 2964-48-9 ]

[ 2964-48-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 2964-48-9 ]
  • [ 55309-58-5 ]
  • [ 357209-34-8 ]
YieldReaction ConditionsOperation in experiment
78% In 1,2-dichloro-ethane for 48h; Heating;
Reference： [1]Mueller, Paul; Bolea, Christelle [Helvetica Chimica Acta, 2001, vol. 84, # 5, p. 1093 - 1111]

Tags: 2964-48-9 synthesis path| 2964-48-9 SDS| 2964-48-9 COA| 2964-48-9 purity| 2964-48-9 application| 2964-48-9 NMR| 2964-48-9 COA| 2964-48-9 structure

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