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CAS 116248-09-0 2-(4-ETHYL-PHENYL)-BENZOOXAZOL-5-YLAMINE molecular structure lightbox
CAS RN: 116248-09-0

2-(4-ETHYL-PHENYL)-BENZOOXAZOL-5-YLAMINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251130 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS116248-09-0
  • Purity/Analytical Methods: >99.0%
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116248-09-0 / 2-(4-ethylphenyl)-1,3-benzoxazol-5-amine

2-(4-ethylphenyl)-1,3-benzoxazol-5-amine | RefChem:457564 | 657-464-8

Standard CAS: 116248-09-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116248-09-0
Multi CAS
No
Molecular Formula
C15H14N2O
Molecular Weight
238.280000
Exact Mass
238.110613
SMILES
CCC1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)N
InChI
InChI=1S/C15H14N2O/c1-2-10-3-5-11(6-4-10)15-17-13-9-12(16)7-8-14(13)18-15/h3-9H,2,16H2,1H3
InChIKey
FKDOOGCZVMKBIT-UHFFFAOYSA-N
Synonyms
2-(4-ethylphenyl)-1,3-benzoxazol-5-amine RefChem:457564 657-464-8 2-(4-ethylphenyl)benzo[d]oxazol-5-amine 5-Benzoxazolamine, 2-(4-ethylphenyl)-

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
15
Fraction Csp3
0.13
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.24
TPSA
52.05

LogP / Solubility

WLOGP
3.64
MLOGP
3.21
XLogP3
3.5
Consensus LogP
3.45
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
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)
-1.59

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H413 (97.4%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

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