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CAS 10531-82-5 7-Methylbenzo[d]oxazole molecular structure lightbox
CAS RN: 10531-82-5

7-Methylbenzo[d]oxazole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260121 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS10531-82-5
  • Purity/Analytical Methods: >99.0%
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10531-82-5 / 7-methyl-1,3-benzoxazole

7-Methylbenzo[d]oxazole | 7-methyl-1,3-benzoxazole | 7-methylbenzoxazole

Standard CAS: 10531-82-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
10531-82-5
Multi CAS
No
Molecular Formula
C8H7NO
Molecular Weight
133.150000
Exact Mass
133.052764
SMILES
CC1=C2C(=CC=C1)N=CO2
InChI
InChI=1S/C8H7NO/c1-6-3-2-4-7-8(6)10-5-9-7/h2-5H,1H3
InChIKey
JEMHCGAIQBUYDF-UHFFFAOYSA-N
Synonyms
7-Methylbenzo[d]oxazole 7-methyl-1,3-benzoxazole 7-methylbenzoxazole SCHEMBL289179 SCHEMBL289180

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
2
Molar refractivity
38.75
TPSA
26.03

LogP / Solubility

WLOGP
2.14
MLOGP
1.87
XLogP3
2.1
Consensus LogP
2.04
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
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)
-2.02

Drug-likeness / Medicinal Chemistry

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

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