CAS RN: 1672-63-5
4-HYDROXYANTIPYRINE
Product Availability
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8 package records8 with current stock2 grade groups
- Product code: starshine_CAS1672-63-5
- Purity/Analytical Methods: >99.0%
1672-63-5 / 4-hydroxy-1,5-dimethyl-2-phenylpyrazol-3-one
Basic Information
CAS
1672-63-5
Multi CAS
No
Molecular Formula
C11H12N2O2
Molecular Weight
204.220000
Exact Mass
204.089878
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)O
InChI
InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3
InChIKey
SKVPTPMWXJSBTF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
57.41
TPSA
47.16
LogP / Solubility
WLOGP
1.19
MLOGP
1.05
XLogP3
0.5
Consensus LogP
0.91
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.1
Class (SILICOS-IT)
Moderately soluble
ADME
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)
-3.12
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
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-4-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6 -dimethyl-oxan-2-yl]oxy-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-m ethyl-oxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexameth yl-1-oxacyclotetradecane-2,10-dione
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![CAS 1675-02-1 (3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-4-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6 -dimethyl-oxan-2-yl]oxy-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-m ethyl-oxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexameth yl-1-oxacyclotetradecane-2,10-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1675-02-1.gif)
