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CAS 181144-26-3 3-HYDROXYMETHYLBENZO[D]ISOXAZOLE molecular structure lightbox
CAS RN: 181144-26-3

3-HYDROXYMETHYLBENZO[D]ISOXAZOLE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250121 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS181144-26-3
  • Purity/Analytical Methods: >99.0%
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181144-26-3 / 1,2-benzoxazol-3-ylmethanol

Standard CAS: 181144-26-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
181144-26-3
Multi CAS
No
Molecular Formula
C8H7NO2
Molecular Weight
149.150000
Exact Mass
149.047678
SMILES
C1=CC=C2C(=C1)C(=NO2)CO
InChI
InChI=1S/C8H7NO2/c10-5-7-6-3-1-2-4-8(6)11-9-7/h1-4,10H,5H2
InChIKey
NZBMDFKAIJJQJR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.93
TPSA
46.26

LogP / Solubility

WLOGP
1.32
MLOGP
1.16
XLogP3
0.9
Consensus LogP
1.13
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.85
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69

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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