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CAS 105731-18-8 Benzenepropanoic acid, 4-hydroxy-2-methyl-, methyl ester molecular structure lightbox
CAS RN: 105731-18-8

Benzenepropanoic acid, 4-hydroxy-2-methyl-, methyl ester

  • Product code: SSC-007434
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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 105731-18-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

105731-18-8 / methyl 3-(4-hydroxy-2-methylphenyl)propanoate

Methyl 3-(4-Hydroxy-2-methylphenyl)propanoate | Benzenepropanoic acid, 4-hydroxy-2-methyl-, methyl ester | MFCD11616255

Standard CAS: 105731-18-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
105731-18-8
Multi CAS
No
Molecular Formula
C11H14O3
Molecular Weight
194.230000
Exact Mass
194.094294
SMILES
CC1=C(C=CC(=C1)O)CCC(=O)OC
InChI
InChI=1S/C11H14O3/c1-8-7-10(12)5-3-9(8)4-6-11(13)14-2/h3,5,7,12H,4,6H2,1-2H3
InChIKey
JHUHSBADMPWLGW-UHFFFAOYSA-N
Synonyms
Methyl 3-(4-Hydroxy-2-methylphenyl)propanoate Benzenepropanoic acid, 4-hydroxy-2-methyl-, methyl ester MFCD11616255 Benzenepropanoic acid,4-hydroxy-2-methyl-,methyl ester SCHEMBL433147

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.18
TPSA
46.53

LogP / Solubility

WLOGP
1.81
MLOGP
1.59
XLogP3
2
Consensus LogP
1.8
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately 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)
-2.62

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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