CAS RN: 1268112-57-7
7-Chloro-2-phenylbenzoxazole
Product Availability
Choose a grade to view its available package options.
4 package records0 with current stock1 grade group
- Product code: starshine_CAS1268112-57-7
- Purity/Analytical Methods: >99.0%
1268112-57-7 / 7-chloro-2-phenyl-1,3-benzoxazole
Basic Information
CAS
1268112-57-7
Multi CAS
No
Molecular Formula
C13H8ClNO
Molecular Weight
229.660000
Exact Mass
229.029442
SMILES
C1=CC=C(C=C1)C2=NC3=C(O2)C(=CC=C3)Cl
InChI
InChI=1S/C13H8ClNO/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H
InChIKey
ZBEIZCFCFFVNNE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
64.46
TPSA
26.03
LogP / Solubility
WLOGP
4.15
MLOGP
3.65
XLogP3
4.1
Consensus LogP
3.97
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
5,7,3′-Trihydroxy-4′-Methoxy-8-prenylflavanone
- CAS RN: 1268140-15-3
- Product Code: starshine_CAS1268140-15-3
- Purity/Analytical method: >99.0%
-
-
