Home Cart 0 Sign in  

[ CAS No. 1616809-52-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1616809-52-9
Chemical Structure| 1616809-52-9
Structure of 1616809-52-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 1616809-52-9 ]

Related Doc. of [ 1616809-52-9 ]

Alternatived Products of [ 1616809-52-9 ]
Product Citations

Product Details of [ 1616809-52-9 ]

CAS No. :1616809-52-9 MDL No. :MFCD27922039
Formula : C6H10ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :YSFPQOISZUZLBH-UHFFFAOYSA-N
M.W : 159.62 Pubchem ID :86346379
Synonyms :

Calculated chemistry of [ 1616809-52-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.48
TPSA : 51.8 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) : -7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.3
Log Po/w (WLOGP) : 0.97
Log Po/w (MLOGP) : -0.26
Log Po/w (SILICOS-IT) : 0.63
Consensus Log Po/w : 0.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.4
Solubility : 6.4 mg/ml ; 0.0401 mol/l
Class : Very soluble
Log S (Ali) : -0.95
Solubility : 17.9 mg/ml ; 0.112 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.68
Solubility : 3.3 mg/ml ; 0.0207 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1616809-52-9 ]

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:
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1616809-52-9 ]

Amines

Chemical Structure| 372118-67-7

[ 372118-67-7 ]

Pyrimidin-2-ylmethanamine hydrochloride

Similarity: 0.82

Chemical Structure| 75985-45-4

[ 75985-45-4 ]

Pyrimidin-2-ylmethanamine

Similarity: 0.80

Chemical Structure| 138588-40-6

[ 138588-40-6 ]

2-Amidinopyrimidine hydrochloride

Similarity: 0.76

Chemical Structure| 1083246-53-0

[ 1083246-53-0 ]

N-Methyl-1-(pyrimidin-2-yl)methanamine

Similarity: 0.75

Chemical Structure| 45695-56-5

[ 45695-56-5 ]

Pyrimidine-2-carboximidamide

Similarity: 0.73

Related Parent Nucleus of
[ 1616809-52-9 ]

Pyrimidines

Chemical Structure| 372118-67-7

[ 372118-67-7 ]

Pyrimidin-2-ylmethanamine hydrochloride

Similarity: 0.82

Chemical Structure| 75985-45-4

[ 75985-45-4 ]

Pyrimidin-2-ylmethanamine

Similarity: 0.80

Chemical Structure| 138588-40-6

[ 138588-40-6 ]

2-Amidinopyrimidine hydrochloride

Similarity: 0.76

Chemical Structure| 1083246-53-0

[ 1083246-53-0 ]

N-Methyl-1-(pyrimidin-2-yl)methanamine

Similarity: 0.75

Chemical Structure| 45695-56-5

[ 45695-56-5 ]

Pyrimidine-2-carboximidamide

Similarity: 0.73