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[ CAS No. 106627-54-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 106627-54-7
Chemical Structure| 106627-54-7
Structure of 106627-54-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 106627-54-7 ]

CAS No. :106627-54-7 MDL No. :
Formula : C4H4NNaO6S Boiling Point : -
Linear Structure Formula :- InChI Key :RPENMORRBUTCPR-UHFFFAOYSA-M
M.W : 217.13 Pubchem ID :3520574
Synonyms :
N-Hydroxysulfosuccinimide (sodium salt);Sulfo-NHS

Calculated chemistry of [ 106627-54-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.85
TPSA : 123.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : -10.78
Log Po/w (XLOGP3) : -1.78
Log Po/w (WLOGP) : -1.25
Log Po/w (MLOGP) : -1.53
Log Po/w (SILICOS-IT) : -2.12
Consensus Log Po/w : -3.49

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.0
Solubility : 218.0 mg/ml ; 1.0 mol/l
Class : Highly soluble
Log S (Ali) : -0.29
Solubility : 111.0 mg/ml ; 0.512 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 1.35
Solubility : 4840.0 mg/ml ; 22.3 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.28

Safety of [ 106627-54-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P271-P280-P261-P264-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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