![CAS 1332594-11-2 3-(2-Chloro-1-oxopropyl)spiro[2H-1,3-benzoxazine-2,1′-cyclohexan]-4(3H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1332594-11-2.gif)
CAS RN: 1332594-11-2
3-(2-Chloro-1-oxopropyl)spiro[2H-1,3-benzoxazine-2,1′-cyclohexan]-4(3H)-one
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1332594-11-2
- Purity/Analytical Methods: >99.0%
1332594-11-2 / 3-(2-chloropropanoyl)spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one
Basic Information
CAS
1332594-11-2
Multi CAS
No
Molecular Formula
C16H18ClNO3
Molecular Weight
307.770000
Exact Mass
307.097521
SMILES
CC(C(=O)N1C(=O)C2=CC=CC=C2OC13CCCCC3)Cl
InChI
InChI=1S/C16H18ClNO3/c1-11(17)14(19)18-15(20)12-7-3-4-8-13(12)21-16(18)9-5-2-6-10-16/h3-4,7-8,11H,2,5-6,9-10H2,1H3
InChIKey
HAQSFAZXZNDKKX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
79.38
TPSA
46.61
LogP / Solubility
WLOGP
3.34
MLOGP
2.95
XLogP3
3.7
Consensus LogP
3.33
Log S (ESOL)
-4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4
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