CAS RN: 1052558-30-1
“6-(3, 5-Dimethyl-pyrazol-1-yl)-nicotinic acid”
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1052558-30-1
- Purity/Analytical Methods: >99.0%
1052558-30-1 / 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylic acid
6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridine-3-carboxylic acid | RefChem:539251 | 979-054-0
Basic Information
CAS
1052558-30-1
Multi CAS
No
Molecular Formula
C11H11N3O2
Molecular Weight
217.220000
Exact Mass
217.085127
SMILES
CC1=CC(=NN1C2=NC=C(C=C2)C(=O)O)C
InChI
InChI=1S/C11H11N3O2/c1-7-5-8(2)14(13-7)10-4-3-9(6-12-10)11(15)16/h3-6H,1-2H3,(H,15,16)
InChIKey
OYDQYWLLZLOLAJ-UHFFFAOYSA-N
Synonyms
6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridine-3-carboxylic acid
RefChem:539251
979-054-0
6-(3,5-dimethyl-1H-pyrazol-1-yl)nicotinic acid
6-(3,5-Dimethyl-pyrazol-1-yl)-nicotinic acid
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
57.79
TPSA
68.01
LogP / Solubility
WLOGP
1.58
MLOGP
1.39
XLogP3
1.5
Consensus LogP
1.49
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
Class (SILICOS-IT)
Moderately 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)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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