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CAS 1378633-00-1 2-CHLORO-7-METHYL-1,3-BENZOXAZOLE molecular structure lightbox
CAS RN: 1378633-00-1

2-CHLORO-7-METHYL-1,3-BENZOXAZOLE

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  • Product code: starshine_CAS1378633-00-1
  • Purity/Analytical Methods: >99.0%
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1378633-00-1 / 2-chloro-7-methyl-1,3-benzoxazole

Standard CAS: 1378633-00-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1378633-00-1
Multi CAS
No
Molecular Formula
C8H6ClNO
Molecular Weight
167.590000
Exact Mass
167.013792
SMILES
CC1=C2C(=CC=C1)N=C(O2)Cl
InChI
InChI=1S/C8H6ClNO/c1-5-3-2-4-6-7(5)11-8(9)10-6/h2-4H,1H3
InChIKey
YRMVIUOSPZWDLP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
2
Molar refractivity
43.76
TPSA
26.03

LogP / Solubility

WLOGP
2.79
MLOGP
2.45
XLogP3
3.1
Consensus LogP
2.78
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
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)
-1.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning 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+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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