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[ CAS No. 2101206-35-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2101206-35-1
Chemical Structure| 2101206-35-1
Structure of 2101206-35-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 2101206-35-1 ]

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Product Details of [ 2101206-35-1 ]

CAS No. :2101206-35-1 MDL No. :MFCD31381485
Formula : C8H14ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :RUUZFSUOUNMNMR-UHFFFAOYSA-N
M.W : 187.67 Pubchem ID :129897109
Synonyms :

Calculated chemistry of [ 2101206-35-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.62
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.6
TPSA : 29.85 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.76
Log Po/w (WLOGP) : 0.82
Log Po/w (MLOGP) : 0.44
Log Po/w (SILICOS-IT) : 1.21
Consensus Log Po/w : 0.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.72
Solubility : 3.54 mg/ml ; 0.0189 mol/l
Class : Very soluble
Log S (Ali) : -0.97
Solubility : 20.3 mg/ml ; 0.108 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.06
Solubility : 1.62 mg/ml ; 0.00861 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.5

Safety of [ 2101206-35-1 ]

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:
Same Skeleton Products
Historical Records

Related Parent Nucleus of
[ 2101206-35-1 ]

Pyrazines

Chemical Structure| 2089380-98-1

[ 2089380-98-1 ]

2-Cyclopropyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine hydrochloride

Similarity: 0.91