Home Cart 0 Sign in  
X

[ CAS No. 65169-45-1 ]

{[proInfo.proName]} ,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 65169-45-1
Chemical Structure| 65169-45-1
Chemical Structure| 65169-45-1
Structure of 65169-45-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Quality Control of [ 65169-45-1 ]

Related Doc. of [ 65169-45-1 ]

Alternatived Products of [ 65169-45-1 ]

Product Details of [ 65169-45-1 ]

CAS No. :65169-45-1 MDL No. :MFCD18258712
Formula : C7H7ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :CRYQNMBNIVTUBA-UHFFFAOYSA-N
M.W :170.60 Pubchem ID :12404034
Synonyms :

Calculated chemistry of [ 65169-45-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.31
TPSA : 55.98 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) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.08
Log Po/w (XLOGP3) : 1.05
Log Po/w (WLOGP) : 1.14
Log Po/w (MLOGP) : 0.52
Log Po/w (SILICOS-IT) : 1.58
Consensus Log Po/w : 1.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.9
Solubility : 2.16 mg/ml ; 0.0127 mol/l
Class : Very soluble
Log S (Ali) : -1.82
Solubility : 2.6 mg/ml ; 0.0153 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.61
Solubility : 0.417 mg/ml ; 0.00244 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 65169-45-1 ]

Signal Word:Warning Class:
Precautionary Statements:P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330 UN#:
Hazard Statements:H302-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 65169-45-1 ]

* 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 [ 65169-45-1 ]
  • Downstream synthetic route of [ 65169-45-1 ]

[ 65169-45-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 67-56-1 ]
  • [ 65169-45-1 ]
  • [ 65169-43-9 ]
Reference: [1] Synthetic Communications, 2006, vol. 36, # 9, p. 1235 - 1245
Same Skeleton Products
Historical Records