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CAS 1011-37-6 5-(CHLOROMETHYL)-3-PHENYLISOXAZOLE molecular structure lightbox
CAS RN: 1011-37-6

5-(CHLOROMETHYL)-3-PHENYLISOXAZOLE

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  • Product code: starshine_CAS1011-37-6
  • Purity/Analytical Methods: >99.0%
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1011-37-6 / 5-(chloromethyl)-3-phenyl-1,2-oxazole

5-(Chloromethyl)-3-phenylisoxazole | DTXSID90377273 | RefChem:300365

Standard CAS: 1011-37-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1011-37-6
Multi CAS
No
Molecular Formula
C10H8ClNO
Molecular Weight
193.630000
Exact Mass
193.029442
SMILES
C1=CC=C(C=C1)C2=NOC(=C2)CCl
InChI
InChI=1S/C10H8ClNO/c11-7-9-6-10(12-13-9)8-4-2-1-3-5-8/h1-6H,7H2
InChIKey
WKLODVHSLLFKMY-UHFFFAOYSA-N
Synonyms
5-(Chloromethyl)-3-phenylisoxazole DTXSID90377273 RefChem:300365 DTXCID90328301 5-(chloromethyl)-3-phenyl-1,2-oxazole

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
51.5
TPSA
26.03

LogP / Solubility

WLOGP
3.08
MLOGP
2.71
XLogP3
2.5
Consensus LogP
2.76
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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