CAS RN: 118090-08-7
2-Benzoxazolethiol
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS118090-08-7
- Purity/Analytical Methods: >99.0%
118090-08-7 / 3H-1,3-benzoxazole-2-thione
2-Mercaptobenzoxazole | 2(3H)-Benzoxazolethione | Benzoxazolinethione
Basic Information
CAS
118090-08-7
Multi CAS
No
Molecular Formula
C7H5NOS
Molecular Weight
151.190000
Exact Mass
151.009185
SMILES
C1=CC=C2C(=C1)NC(=S)O2
InChI
InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10)
InChIKey
FLFWJIBUZQARMD-UHFFFAOYSA-N
Synonyms
2-Mercaptobenzoxazole
2(3H)-Benzoxazolethione
Benzoxazolinethione
Benzoxazole-2-thione
7PFU48RAFX
Physical Properties
Physical Description
Tan powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.4
TPSA
28.93
LogP / Solubility
WLOGP
2.49
MLOGP
2.19
XLogP3
1.8
Consensus LogP
2.16
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately 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)
-1.87
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)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (90.9%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (90.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (90.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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