CAS RN: 18704-67-1
4-Chloro-2-(1H-pyrazol-3-yl)phenol
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTC2818
- Purity/Analytical Methods: >98.0%(GC)(T)
18704-67-1 / 4-chloro-2-(1H-pyrazol-5-yl)phenol
Basic Information
CAS
18704-67-1
Multi CAS
No
Molecular Formula
C9H7ClN2O
Molecular Weight
194.620000
Exact Mass
194.024691
SMILES
C1=CC(=C(C=C1Cl)C2=CC=NN2)O
InChI
InChI=1S/C9H7ClN2O/c10-6-1-2-9(13)7(5-6)8-3-4-11-12-8/h1-5,13H,(H,11,12)
InChIKey
DMGLUMYOLOAXJY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.7
TPSA
48.91
LogP / Solubility
WLOGP
2.44
MLOGP
2.14
XLogP3
2.1
Consensus LogP
2.23
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
