Home Cart 0 Sign in  

[ CAS No. 89088-69-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 89088-69-7
Chemical Structure| 89088-69-7
Structure of 89088-69-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 89088-69-7 ]

Related Doc. of [ 89088-69-7 ]

Alternatived Products of [ 89088-69-7 ]
Product Citations

Product Details of [ 89088-69-7 ]

CAS No. :89088-69-7 MDL No. :MFCD21340310
Formula : C4H8ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :STHPSKXDPYIGLM-UHFFFAOYSA-N
M.W : 133.58 Pubchem ID :56956233
Synonyms :

Calculated chemistry of [ 89088-69-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.86
TPSA : 43.84 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) : -7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.15
Log Po/w (WLOGP) : 0.81
Log Po/w (MLOGP) : -0.27
Log Po/w (SILICOS-IT) : -0.26
Consensus Log Po/w : 0.03

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.04
Solubility : 12.3 mg/ml ; 0.092 mol/l
Class : Very soluble
Log S (Ali) : -0.32
Solubility : 64.5 mg/ml ; 0.483 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.35
Solubility : 59.1 mg/ml ; 0.443 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 89088-69-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 89088-69-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 89088-69-7 ]
  • Downstream synthetic route of [ 89088-69-7 ]

[ 89088-69-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 79578-98-6 ]
  • [ 89088-69-7 ]
Reference: [1] Patent: WO2010/38060, 2010, A1, . Location in patent: Page/Page column 84
  • 2
  • [ 3034-41-1 ]
  • [ 89088-69-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 1, p. 144 - 158
[2] Journal of Medicinal Chemistry, 2018, vol. 61, # 1, p. 265 - 285
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 89088-69-7 ]

Amines

Chemical Structure| 1588441-15-9

[ 1588441-15-9 ]

1-Methyl-1H-imidazol-5-amine hydrochloride

Similarity: 0.82

Chemical Structure| 1261268-96-5

[ 1261268-96-5 ]

1H-Imidazol-5-amine hydrochloride

Similarity: 0.75

Chemical Structure| 1450-94-8

[ 1450-94-8 ]

1-Methyl-1H-imidazol-2-amine hydrochloride

Similarity: 0.69

Chemical Structure| 6646-51-1

[ 6646-51-1 ]

1-Methyl-1H-imidazol-2-amine

Similarity: 0.67

Chemical Structure| 154094-97-0

[ 154094-97-0 ]

2-(1H-Imidazol-1-yl)ethanamine hydrochloride

Similarity: 0.63

Related Parent Nucleus of
[ 89088-69-7 ]

Imidazoles

Chemical Structure| 1588441-15-9

[ 1588441-15-9 ]

1-Methyl-1H-imidazol-5-amine hydrochloride

Similarity: 0.82

Chemical Structure| 616-47-7

[ 616-47-7 ]

1-Methyl-1H-imidazole

Similarity: 0.77

Chemical Structure| 1261268-96-5

[ 1261268-96-5 ]

1H-Imidazol-5-amine hydrochloride

Similarity: 0.75

Chemical Structure| 79917-88-7

[ 79917-88-7 ]

1,3-Dimethyl-1H-imidazol-3-ium chloride

Similarity: 0.73

Chemical Structure| 84661-56-3

[ 84661-56-3 ]

Di(1H-imidazol-1-yl)methane

Similarity: 0.71