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CAS 1082682-56-1 Benzo[D]Isoxazole-3-Carboxylic Acid Methyl Ester molecular structure lightbox
CAS RN: 1082682-56-1

Benzo[D]Isoxazole-3-Carboxylic Acid Methyl Ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260205 100mg / 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1082682-56-1
  • Purity/Analytical Methods: >99.0%
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1082682-56-1 / methyl 1,2-benzoxazole-3-carboxylate

methyl benzo[d]isoxazole-3-carboxylate | methyl 1,2-benzoxazole-3-carboxylate | Benzo[d]isoxazole-3-carboxylic acid methyl ester

Standard CAS: 1082682-56-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1082682-56-1
Multi CAS
No
Molecular Formula
C9H7NO3
Molecular Weight
177.160000
Exact Mass
177.042593
SMILES
COC(=O)C1=NOC2=CC=CC=C21
InChI
InChI=1S/C9H7NO3/c1-12-9(11)8-6-4-2-3-5-7(6)13-10-8/h2-5H,1H3
InChIKey
UJTKCKAJUPJNFM-UHFFFAOYSA-N
Synonyms
methyl benzo[d]isoxazole-3-carboxylate methyl 1,2-benzoxazole-3-carboxylate Benzo[d]isoxazole-3-carboxylic acid methyl ester MFCD21362332 SCHEMBL30615702

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
45.35
TPSA
52.33

LogP / Solubility

WLOGP
1.61
MLOGP
1.42
XLogP3
1.9
Consensus LogP
1.64
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
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)
-2.65

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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