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[ CAS No. 1256811-09-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1256811-09-2
Chemical Structure| 1256811-09-2
Chemical Structure| 1256811-09-2
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Quality Control of [ 1256811-09-2 ]

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Product Details of [ 1256811-09-2 ]

CAS No. :1256811-09-2 MDL No. :MFCD18257707
Formula : C7H6ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :RXNSZEHWKPGCGM-UHFFFAOYSA-N
M.W : 187.58 Pubchem ID :71651239
Synonyms :

Calculated chemistry of [ 1256811-09-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.55
TPSA : 59.42 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) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 1.31
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 1.37
Consensus Log Po/w : 1.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.07
Solubility : 1.61 mg/ml ; 0.00858 mol/l
Class : Soluble
Log S (Ali) : -2.16
Solubility : 1.3 mg/ml ; 0.00694 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.14
Solubility : 1.35 mg/ml ; 0.00718 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 1256811-09-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P337+P313-P363-P403+P233-P405-P501 UN#:
Hazard Statements:H302+H312+H332-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1256811-09-2 ]

* 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.

  • Downstream synthetic route of [ 1256811-09-2 ]
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