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[ CAS No. 3073-59-4 ] Hexamethylene bisacetamide

Cat. No.: A630386
Chemical Structure| 3073-59-4
Chemical Structure| 3073-59-4
Structure of 3073-59-4 * Storage: Sealed in dry,Room Temperature
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* Storage: Sealed in dry,Room Temperature

* Shipping: Normal

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Product Details of [ 3073-59-4 ]

CAS No. :3073-59-4 MDL No. :MFCD00008684
Formula : C10H20N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BNQSTAOJRULKNX-UHFFFAOYSA-N
M.W : 200.28 Pubchem ID :3616
Synonyms :
HMBA;NSC 95580;Diacetyldiaminohexane
Chemical Name :N,N'-(Hexane-1,6-diyl)diacetamide

Calculated chemistry of [ 3073-59-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 9
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.19
TPSA : 58.2 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 0.28
Log Po/w (WLOGP) : 0.82
Log Po/w (MLOGP) : 0.74
Log Po/w (SILICOS-IT) : 1.37
Consensus Log Po/w : 1.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.66
Solubility : 43.4 mg/ml ; 0.217 mol/l
Class : Very soluble
Log S (Ali) : -1.06
Solubility : 17.3 mg/ml ; 0.0863 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.09
Solubility : 0.163 mg/ml ; 0.000815 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.2

Safety of [ 3073-59-4 ]

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:
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