CAS RN: 16883-16-2
5-Methyl-3-phenylisoxazole-4-carbonyl Chloride
Product Availability
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4 package records4 with current stock1 grade group
- Product code: ICTM2996
- Purity/Analytical Methods: >98.0%(GC)(T)
16883-16-2 / 5-methyl-3-phenyl-1,2-oxazole-4-carbonyl chloride
Basic Information
CAS
16883-16-2
Multi CAS
No
Molecular Formula
C11H8ClNO2
Molecular Weight
221.640000
Exact Mass
221.024356
SMILES
CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)Cl
InChI
InChI=1S/C11H8ClNO2/c1-7-9(11(12)14)10(13-15-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
HXEVQMXCHCDPSO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
56.86
TPSA
43.1
LogP / Solubility
WLOGP
3.03
MLOGP
2.67
XLogP3
2.9
Consensus LogP
2.87
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (94.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501
