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[ CAS No. 113852-37-2 ] {[proInfo.proName]}

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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 113852-37-2
Chemical Structure| 113852-37-2
Structure of 113852-37-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 113852-37-2 ]

CAS No. :113852-37-2 MDL No. :MFCD00866936
Formula : C8H14N3O6P Boiling Point : -
Linear Structure Formula :- InChI Key :VWFCHDSQECPREK-LURJTMIESA-N
M.W : 279.19 Pubchem ID :60613
Synonyms :
GS 0504;HPMPC;(S)-1-(3-hydroxy-2-phosphonylmethoxypropyl)cytosine;(S)-HPMPC
Chemical Name :(S)-(((1-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl)oxy)methyl)phosphonic acid

Calculated chemistry of [ 113852-37-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 6
Num. H-bond acceptors : 7.0
Num. H-bond donors : 4.0
Molar Refractivity : 61.82
TPSA : 157.71 ?2

Pharmacokinetics

GI absorption : Low
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) : -10.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.6
Log Po/w (XLOGP3) : -3.61
Log Po/w (WLOGP) : -1.65
Log Po/w (MLOGP) : -2.25
Log Po/w (SILICOS-IT) : -2.41
Consensus Log Po/w : -2.11

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : 0.85
Solubility : 1990.0 mg/ml ; 7.12 mol/l
Class : Highly soluble
Log S (Ali) : 0.88
Solubility : 2130.0 mg/ml ; 7.64 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.33
Solubility : 597.0 mg/ml ; 2.14 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.41

Safety of [ 113852-37-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P280-P301+P310-P302+P352-P321-P330-P332+P313-P362-P405-P501 UN#:2811
Hazard Statements:H301-H315-H350-H360 Packing Group:
GHS Pictogram:
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[ 113852-37-2 ]

Chemical Structure| 149394-66-1

A102690[ 149394-66-1 ]

(S)-(((1-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl)oxy)methyl)phosphonic acid dihydrate

Reason: Free-Hydrate

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