CAS RN: 1025468-33-0
2-Chlorooxazole-4-carboxamide
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1025468-33-0
- Purity/Analytical Methods: >99.0%
1025468-33-0 / 2-chloro-1,3-oxazole-4-carboxamide
2-Chlorooxazole-4-carboxamide | 4-Oxazolecarboxamide, 2-chloro- | 2-chloro-1,3-oxazole-4-carboxamide
Basic Information
CAS
1025468-33-0
Multi CAS
No
Molecular Formula
C4H3ClN2O2
Molecular Weight
146.530000
Exact Mass
145.988305
SMILES
C1=C(N=C(O1)Cl)C(=O)N
InChI
InChI=1S/C4H3ClN2O2/c5-4-7-2(1-9-4)3(6)8/h1H,(H2,6,8)
InChIKey
WZUJLANUVXHIOP-UHFFFAOYSA-N
Synonyms
2-Chlorooxazole-4-carboxamide
4-Oxazolecarboxamide, 2-chloro-
2-chloro-1,3-oxazole-4-carboxamide
MFCD13193353
SCHEMBL2891248
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
30.03
TPSA
69.12
LogP / Solubility
WLOGP
0.43
MLOGP
0.37
XLogP3
0.5
Consensus LogP
0.43
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.07
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.09
Class (SILICOS-IT)
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)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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