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CAS 20000-61-7 2-(3-fluorophenyl)benzo[d]oxazole molecular structure lightbox
CAS RN: 20000-61-7

2-(3-fluorophenyl)benzo[d]oxazole

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20000-61-7 / 2-(3-fluorophenyl)-1,3-benzoxazole

2-(3-fluorophenyl)-1,3-benzoxazole | RefChem:455559 | 807-321-2

Standard CAS: 20000-61-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
20000-61-7
Multi CAS
No
Molecular Formula
C13FH8NO
Molecular Weight
213.210000
Exact Mass
213.058992
SMILES
C1=CC=C2C(=C1)N=C(O2)C3=CC(=CC=C3)F
InChI
InChI=1S/C13H8FNO/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H
InChIKey
CVPWQTJXZQGYLA-UHFFFAOYSA-N
Synonyms
2-(3-fluorophenyl)-1,3-benzoxazole RefChem:455559 807-321-2 2-(3-fluorophenyl)benzo[d]oxazole MFCD01564545

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
59.4
TPSA
26.03

LogP / Solubility

WLOGP
3.63
MLOGP
3.2
XLogP3
3.5
Consensus LogP
3.44
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly 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)
-1.44

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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

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