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CAS 103245-31-4 (4-METHYLISOXAZOL-3-YL)METHANOL molecular structure lightbox
CAS RN: 103245-31-4

(4-METHYLISOXAZOL-3-YL)METHANOL

  • Product code: SSC-004666
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 103245-31-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

103245-31-4 / (4-methyl-1,2-oxazol-3-yl)methanol

(4-Methylisoxazol-3-yl)methanol | (4-methyl-1,2-oxazol-3-yl)methanol | MFCD22571686

Standard CAS: 103245-31-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103245-31-4
Multi CAS
No
Molecular Formula
C5H7NO2
Molecular Weight
113.110000
Exact Mass
113.047678
SMILES
CC1=CON=C1CO
InChI
InChI=1S/C5H7NO2/c1-4-3-8-6-5(4)2-7/h3,7H,2H2,1H3
InChIKey
WNGBGXLNOIQJGE-UHFFFAOYSA-N
Synonyms
(4-Methylisoxazol-3-yl)methanol (4-methyl-1,2-oxazol-3-yl)methanol MFCD22571686 4-methyl-3-Isoxazolemethanol (4-Methyl-3-isoxazolyl)methanol

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
27.16
TPSA
46.26

LogP / Solubility

WLOGP
0.48
MLOGP
0.41
XLogP3
-0.1
Consensus LogP
0.26
Log S (ESOL)
-1.24
Class (ESOL)
Soluble
Log S (Ali)
-0.83
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.91
Class (SILICOS-IT)
Very 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)
-3.07

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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