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CAS 145742-55-8 Methyl 3-forMyl-4-Methoxybenzoate molecular structure lightbox
CAS RN: 145742-55-8

Methyl 3-forMyl-4-Methoxybenzoate

  • Product code: SSC-056980
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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: 0.25g, 1g
  • Available purity: >97%
  • 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 145742-55-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 0 Out of Stock Beijing Inquiry
1g >97% 0 Out of Stock Shenzhen Inquiry

145742-55-8 / methyl 3-formyl-4-methoxybenzoate

Standard CAS: 145742-55-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
145742-55-8
Multi CAS
No
Molecular Formula
C10H10O4
Molecular Weight
194.180000
Exact Mass
194.057909
SMILES
COC1=C(C=C(C=C1)C(=O)OC)C=O
InChI
InChI=1S/C10H10O4/c1-13-9-4-3-7(10(12)14-2)5-8(9)6-11/h3-6H,1-2H3
InChIKey
NTQXOXZCWHKHOA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
49.72
TPSA
52.6

LogP / Solubility

WLOGP
1.29
MLOGP
1.14
XLogP3
1.2
Consensus LogP
1.21
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
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)
-2.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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